CID 459401

4-amino-5-sulfo-m-tuluic acid

Structural Information

Molecular Formula
C8H9NO5S
SMILES
CC1=CC(=CC(=C1N)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C8H9NO5S/c1-4-2-5(8(10)11)3-6(7(4)9)15(12,13)14/h2-3H,9H2,1H3,(H,10,11)(H,12,13,14)
InChIKey
IKYJSNAELIGNJS-UHFFFAOYSA-N
Compound name
4-amino-3-methyl-5-sulfobenzoic 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]+ 232.02742 144.5
[M+Na]+ 254.00936 153.2
[M-H]- 230.01286 145.8
[M+NH4]+ 249.05396 161.1
[M+K]+ 269.98330 150.0
[M+H-H2O]+ 214.01740 139.3
[M+HCOO]- 276.01834 160.2
[M+CH3COO]- 290.03399 184.5
[M+Na-2H]- 251.99481 146.4
[M]+ 231.01959 145.6
[M]- 231.02069 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.