CID 80735

6-amino-m-xylene-4-sulphonic 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

156
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 139.2
[M+Na]+ 224.03518 149.0
[M-H]- 200.03868 142.1
[M+NH4]+ 219.07978 158.2
[M+K]+ 240.00912 145.5
[M+H-H2O]+ 184.04322 134.1
[M+HCOO]- 246.04416 156.9
[M+CH3COO]- 260.05981 182.2
[M+Na-2H]- 222.02063 142.2
[M]+ 201.04541 140.7
[M]- 201.04651 140.7
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