CID 85470765

Carbamic acid, (4-methyl-3-(((2-methyl-1-aziridinyl)carbonyl)amino)phenyl)-, 2-((3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl)thio)-1-(((3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl)thio)methyl)ethyl ester

Structural Information

Molecular Formula
C37H27F38N3O3S2
SMILES
CC1CN1C(=O)NC2=C(C=CC(=C2)NC(=O)OC(CSCCC(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CSCCC(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C
InChI
InChI=1S/C37H27F38N3O3S2/c1-13-3-4-15(9-17(13)77-18(79)78-10-14(78)2)76-19(80)81-16(11-82-7-5-20(38,39)24(44,45)28(52,53)32(60,61)30(56,57)26(48,49)22(42,34(64,65)66)35(67,68)69)12-83-8-6-21(40,41)25(46,47)29(54,55)33(62,63)31(58,59)27(50,51)23(43,36(70,71)72)37(73,74)75/h3-4,9,14,16H,5-8,10-12H2,1-2H3,(H,76,80)(H,77,79)
InChIKey
KOTYYFRBCSIWOF-UHFFFAOYSA-N
Compound name
1,3-bis[[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl]sulfanyl]propan-2-yl N-[4-methyl-3-[(2-methylaziridine-1-carbonyl)amino]phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1347.0887 Da
Monoisotopic Mass

16.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1348.0960 302.4
[M+Na]+ 1370.0779 303.5
[M-H]- 1346.0814 314.1
[M+NH4]+ 1365.1225 313.8
[M+K]+ 1386.0519 318.1
[M+H-H2O]+ 1330.0860 291.1
[M+HCOO]- 1392.0869 309.4
[M+CH3COO]- 1406.1026 294.2
[M+Na-2H]- 1368.0634 300.7
[M]+ 1347.0882 300.4
[M]- 1347.0892 300.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.