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 143.1
[M+Na]+ 236.03518 150.8
[M-H]- 212.03868 145.8
[M+NH4]+ 231.07978 161.2
[M+K]+ 252.00912 147.3
[M+H-H2O]+ 196.04322 137.6
[M+HCOO]- 258.04416 160.4
[M+CH3COO]- 272.05981 183.4
[M+Na-2H]- 234.02063 147.0
[M]+ 213.04541 143.9
[M]- 213.04651 143.9
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.