CID 84715697

1780294-66-7

Structural Information

Molecular Formula
C12H16ClNO4S
SMILES
CN(CCCS(=O)(=O)Cl)C(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C12H16ClNO4S/c1-14(8-5-9-19(13,16)17)12(15)18-10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3
InChIKey
NYLFEMVQHSLBDX-UHFFFAOYSA-N
Compound name
benzyl N-(3-chlorosulfonylpropyl)-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.04886 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.05614 165.4
[M+Na]+ 328.03808 172.1
[M-H]- 304.04158 170.3
[M+NH4]+ 323.08268 181.9
[M+K]+ 344.01202 169.1
[M+H-H2O]+ 288.04612 159.5
[M+HCOO]- 350.04706 179.6
[M+CH3COO]- 364.06271 201.5
[M+Na-2H]- 326.02353 168.2
[M]+ 305.04831 173.4
[M]- 305.04941 173.4
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.