CID 174417

4,6-diaminotoluene-2-sulphonic acid

Structural Information

Molecular Formula
C7H10N2O3S
SMILES
CC1=C(C=C(C=C1S(=O)(=O)O)N)N
InChI
InChI=1S/C7H10N2O3S/c1-4-6(9)2-5(8)3-7(4)13(10,11)12/h2-3H,8-9H2,1H3,(H,10,11,12)
InChIKey
AFUHLZJMSIKUOK-UHFFFAOYSA-N
Compound name
3,5-diamino-2-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
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

No literature data available for this compound.

Patent stripe

patents stripe