CID 137949449

2172317-03-0

Structural Information

Molecular Formula
C12H13ClF3NO4S
SMILES
C1=CC=C(C=C1)COC(=O)NC(CCS(=O)(=O)Cl)C(F)(F)F
InChI
InChI=1S/C12H13ClF3NO4S/c13-22(19,20)7-6-10(12(14,15)16)17-11(18)21-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,17,18)
InChIKey
WLPAHUUTJKYHFP-UHFFFAOYSA-N
Compound name
benzyl N-(4-chlorosulfonyl-1,1,1-trifluorobutan-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.0206 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.02788 170.5
[M+Na]+ 382.00982 177.2
[M-H]- 358.01332 170.0
[M+NH4]+ 377.05442 183.9
[M+K]+ 397.98376 172.6
[M+H-H2O]+ 342.01786 162.5
[M+HCOO]- 404.01880 178.7
[M+CH3COO]- 418.03445 206.8
[M+Na-2H]- 379.99527 172.6
[M]+ 359.02005 172.7
[M]- 359.02115 172.7
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.