CID 69246

618-03-1

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

808
Patents

187.03032 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.03760 137.2
[M+Na]+ 210.01954 147.8
[M+NH4]+ 205.06414 144.5
[M+K]+ 225.99348 142.1
[M-H]- 186.02304 137.8
[M+Na-2H]- 208.00499 142.0
[M]+ 187.02977 139.1
[M]- 187.03087 139.1
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