CID 22996452

252873-02-2

Structural Information

Molecular Formula
C12H16ClNO4S
SMILES
CC(C)(C)OC(=O)N(C)C1=CC(=CC=C1)S(=O)(=O)Cl
InChI
InChI=1S/C12H16ClNO4S/c1-12(2,3)18-11(15)14(4)9-6-5-7-10(8-9)19(13,16)17/h5-8H,1-4H3
InChIKey
INGSMMWSZFVLKQ-UHFFFAOYSA-N
Compound name
tert-butyl N-(3-chlorosulfonylphenyl)-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

305.04886 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.05614 163.9
[M+Na]+ 328.03808 171.9
[M-H]- 304.04158 169.6
[M+NH4]+ 323.08268 180.9
[M+K]+ 344.01202 169.6
[M+H-H2O]+ 288.04612 159.0
[M+HCOO]- 350.04706 176.7
[M+CH3COO]- 364.06271 202.5
[M+Na-2H]- 326.02353 167.4
[M]+ 305.04831 171.8
[M]- 305.04941 171.8
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

patents stripe