CID 155977963

4-{[imino(methyl)oxo-lambda6-sulfanyl]methyl}benzoic acid hydrochloride

Structural Information

Molecular Formula
C9H11NO3S
SMILES
CS(=N)(=O)CC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C9H11NO3S/c1-14(10,13)6-7-2-4-8(5-3-7)9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
InChIKey
MTWIBXVJTURVPL-UHFFFAOYSA-N
Compound name
4-[(methylsulfonimidoyl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.04596 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.05324 145.1
[M+Na]+ 236.03518 154.9
[M+NH4]+ 231.07978 151.8
[M+K]+ 252.00912 149.0
[M-H]- 212.03868 145.2
[M+Na-2H]- 234.02063 149.7
[M]+ 213.04541 146.7
[M]- 213.04651 146.7
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.