CID 125454343

2060036-80-6

Structural Information

Molecular Formula
C9H11NO3S
SMILES
CS(=NC1=CC=CC=C1C(=O)O)(=O)C
InChI
InChI=1S/C9H11NO3S/c1-14(2,13)10-8-6-4-3-5-7(8)9(11)12/h3-6H,1-2H3,(H,11,12)
InChIKey
RLVZRQZUAYCBKF-UHFFFAOYSA-N
Compound name
2-[[dimethyl(oxo)-lambda6-sulfanylidene]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.04596 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.05324 143.0
[M+Na]+ 236.03518 151.2
[M-H]- 212.03868 147.2
[M+NH4]+ 231.07978 161.9
[M+K]+ 252.00912 148.7
[M+H-H2O]+ 196.04322 137.2
[M+HCOO]- 258.04416 161.8
[M+CH3COO]- 272.05981 185.2
[M+Na-2H]- 234.02063 147.3
[M]+ 213.04541 145.6
[M]- 213.04651 145.6
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.