CID 6934

88-44-8

Structural Information

Molecular Formula
C7H9NO3S
SMILES
CC1=CC(=C(C=C1)N)S(=O)(=O)O
InChI
InChI=1S/C7H9NO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)
InChIKey
LTPSRQRIPCVMKQ-UHFFFAOYSA-N
Compound name
2-amino-5-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

5031
Patents

187.03032 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.03760 135.3
[M+Na]+ 210.01954 144.7
[M-H]- 186.02304 138.0
[M+NH4]+ 205.06414 154.6
[M+K]+ 225.99348 141.4
[M+H-H2O]+ 170.02758 130.2
[M+HCOO]- 232.02852 153.3
[M+CH3COO]- 246.04417 177.9
[M+Na-2H]- 208.00499 139.4
[M]+ 187.02977 136.0
[M]- 187.03087 136.0
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