CID 85981965

Carbamic acid, (4-methyl-3-(((2-methyl-1-aziridinyl)carbonyl)amino)phenyl)-, 2-((3,3,4,4,5,5,6,6,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octyl)thio)-1-(((3,3,4,4,5,5,6,6,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octyl)thio)methyl)ethyl ester

Structural Information

Molecular Formula
C33H27F30N3O3S2
SMILES
CC1CN1C(=O)NC2=C(C=CC(=C2)NC(=O)OC(CSCCC(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)CSCCC(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)C
InChI
InChI=1S/C33H27F30N3O3S2/c1-13-3-4-15(9-17(13)65-18(67)66-10-14(66)2)64-19(68)69-16(11-70-7-5-20(34,35)24(40,41)28(48,49)26(44,45)22(38,30(52,53)54)31(55,56)57)12-71-8-6-21(36,37)25(42,43)29(50,51)27(46,47)23(39,32(58,59)60)33(61,62)63/h3-4,9,14,16H,5-8,10-12H2,1-2H3,(H,64,68)(H,65,67)
InChIKey
QGLDRYPRFCXNCR-UHFFFAOYSA-N
Compound name
1,3-bis[[3,3,4,4,5,5,6,6,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octyl]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

1147.1014 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1148.1087 278.6
[M+Na]+ 1170.0906 281.2
[M-H]- 1146.0941 289.4
[M+NH4]+ 1165.1352 291.5
[M+K]+ 1186.0646 296.3
[M+H-H2O]+ 1130.0987 266.2
[M+HCOO]- 1192.0996 287.6
[M+CH3COO]- 1206.1153 298.5
[M+Na-2H]- 1168.0761 275.1
[M]+ 1147.1009 279.7
[M]- 1147.1019 279.7
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.