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
3
Annotation Hits

0
References

318
Patents

230.07251 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.07979 150.7
[M+Na]+ 253.06173 160.3
[M+NH4]+ 248.10633 156.9
[M+K]+ 269.03567 155.4
[M-H]- 229.06523 151.3
[M+Na-2H]- 251.04718 153.5
[M]+ 230.07196 152.5
[M]- 230.07306 152.5
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