CID 66812

3,5-diamino-4-methylbenzenesulfonic acid

Structural Information

Molecular Formula
C7H10N2O3S
SMILES
CC1=C(C=C(C=C1N)S(=O)(=O)O)N
InChI
InChI=1S/C7H10N2O3S/c1-4-6(8)2-5(3-7(4)9)13(10,11)12/h2-3H,8-9H2,1H3,(H,10,11,12)
InChIKey
IPQWXJDRMKGSFI-UHFFFAOYSA-N
Compound name
3,5-diamino-4-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

581
Patents

202.04121 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.048486 139.3
[M+Na]+ 225.030428 148.5
[M-H]- 201.033934 141.6
[M+NH4]+ 220.075033 157.5
[M+K]+ 241.004368 144.7
[M+H-H2O]+ 185.038470 133.8
[M+HCOO]- 247.039411 157.5
[M+CH3COO]- 261.055061 183.9
[M+Na-2H]- 223.015876 142.2
[M]+ 202.04066142 138.5
[M]- 202.04175858 138.5
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