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]+ 214.053236 143.1
[M+Na]+ 236.035178 150.8
[M-H]- 212.038684 145.8
[M+NH4]+ 231.079783 161.2
[M+K]+ 252.009118 147.3
[M+H-H2O]+ 196.043220 137.6
[M+HCOO]- 258.044161 160.4
[M+CH3COO]- 272.059811 183.4
[M+Na-2H]- 234.020626 147.0
[M]+ 213.04541142 143.9
[M]- 213.04650858 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.