CID 12631180

Sodium 4-[(sulfomethyl)amino]benzoate

Structural Information

Molecular Formula
C8H9NO5S
SMILES
C1=CC(=CC=C1C(=O)O)NCS(=O)(=O)O
InChI
InChI=1S/C8H9NO5S/c10-8(11)6-1-3-7(4-2-6)9-5-15(12,13)14/h1-4,9H,5H2,(H,10,11)(H,12,13,14)
InChIKey
MGBNREJJYBDOSB-UHFFFAOYSA-N
Compound name
4-(sulfomethylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.02014 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.027416 145.0
[M+Na]+ 254.009358 152.1
[M-H]- 230.012864 146.2
[M+NH4]+ 249.053963 161.3
[M+K]+ 269.983298 149.1
[M+H-H2O]+ 214.017400 139.3
[M+HCOO]- 276.018341 161.4
[M+CH3COO]- 290.033991 182.4
[M+Na-2H]- 251.994806 149.3
[M]+ 231.01959142 146.3
[M]- 231.02068858 146.3
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.