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
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 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.