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

333
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 147.7
[M+Na]+ 253.06173 157.6
[M-H]- 229.06523 150.3
[M+NH4]+ 248.10633 165.3
[M+K]+ 269.03567 153.6
[M+H-H2O]+ 213.06977 142.3
[M+HCOO]- 275.07071 165.0
[M+CH3COO]- 289.08636 192.7
[M+Na-2H]- 251.04718 148.3
[M]+ 230.07196 148.4
[M]- 230.07306 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