CID 66641

2-(methylamino)-5-sulfobenzoic acid

Structural Information

Molecular Formula
C8H9NO5S
SMILES
CNC1=C(C=C(C=C1)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C8H9NO5S/c1-9-7-3-2-5(15(12,13)14)4-6(7)8(10)11/h2-4,9H,1H3,(H,10,11)(H,12,13,14)
InChIKey
JWNYMRVWULNVDD-UHFFFAOYSA-N
Compound name
2-(methylamino)-5-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

231.02014 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.027416 144.5
[M+Na]+ 254.009358 152.4
[M-H]- 230.012864 146.1
[M+NH4]+ 249.053963 161.1
[M+K]+ 269.983298 149.5
[M+H-H2O]+ 214.017400 139.1
[M+HCOO]- 276.018341 160.9
[M+CH3COO]- 290.033991 183.7
[M+Na-2H]- 251.994806 148.2
[M]+ 231.01959142 146.2
[M]- 231.02068858 146.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe