CID 80735

5-amino-2,4-dimethylbenzenesulfonic acid

Structural Information

Molecular Formula
C8H11NO3S
SMILES
CC1=CC(=C(C=C1N)S(=O)(=O)O)C
InChI
InChI=1S/C8H11NO3S/c1-5-3-6(2)8(4-7(5)9)13(10,11)12/h3-4H,9H2,1-2H3,(H,10,11,12)
InChIKey
NTPCHAXHWPDMEI-UHFFFAOYSA-N
Compound name
5-amino-2,4-dimethylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

153
Patents

201.04596 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.05324 141.9
[M+Na]+ 224.03518 152.6
[M+NH4]+ 219.07978 148.9
[M+K]+ 240.00912 146.8
[M-H]- 200.03868 142.4
[M+Na-2H]- 222.02063 146.1
[M]+ 201.04541 143.8
[M]- 201.04651 143.8
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

patents stripe