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

199
Patents

201.04596 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.053236 139.2
[M+Na]+ 224.035178 149.0
[M-H]- 200.038684 142.1
[M+NH4]+ 219.079783 158.2
[M+K]+ 240.009118 145.5
[M+H-H2O]+ 184.043220 134.1
[M+HCOO]- 246.044161 156.9
[M+CH3COO]- 260.059811 182.2
[M+Na-2H]- 222.020626 142.2
[M]+ 201.04541142 140.7
[M]- 201.04650858 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