CID 131605177

2059937-77-6

Structural Information

Molecular Formula
C9H11NO3S
SMILES
CN=S(=O)(C)C1=CC=CC(=C1)C(=O)O
InChI
InChI=1S/C9H11NO3S/c1-10-14(2,13)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12)
InChIKey
PGVPNNCJRLMIIJ-UHFFFAOYSA-N
Compound name
3-(N,S-dimethylsulfonimidoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.04596 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.05324 145.2
[M+Na]+ 236.03518 155.6
[M+NH4]+ 231.07978 152.3
[M+K]+ 252.00912 149.4
[M-H]- 212.03868 145.9
[M+Na-2H]- 234.02063 150.4
[M]+ 213.04541 147.2
[M]- 213.04651 147.2
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.