CID 94430

3,5-diamino-2,4,6-trimethylbenzenesulfonic acid

Structural Information

Molecular Formula
C9H14N2O3S
SMILES
CC1=C(C(=C(C(=C1N)C)S(=O)(=O)O)C)N
InChI
InChI=1S/C9H14N2O3S/c1-4-7(10)5(2)9(15(12,13)14)6(3)8(4)11/h10-11H2,1-3H3,(H,12,13,14)
InChIKey
PKKGGWLTUCMSSD-UHFFFAOYSA-N
Compound name
3,5-diamino-2,4,6-trimethylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

366
Patents

230.07251 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.079786 147.7
[M+Na]+ 253.061728 157.6
[M-H]- 229.065234 150.3
[M+NH4]+ 248.106333 165.3
[M+K]+ 269.035668 153.6
[M+H-H2O]+ 213.069770 142.3
[M+HCOO]- 275.070711 165.0
[M+CH3COO]- 289.086361 192.7
[M+Na-2H]- 251.047176 148.3
[M]+ 230.07196142 148.4
[M]- 230.07305858 148.4
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