CID 111895

Einecs 273-339-7

Structural Information

Molecular Formula
C13H13N3O5S
SMILES
CC1=C(C=C(C=C1)NC2=C(C=C(C=C2)S(=O)(=O)O)[N+](=O)[O-])N
InChI
InChI=1S/C13H13N3O5S/c1-8-2-3-9(6-11(8)14)15-12-5-4-10(22(19,20)21)7-13(12)16(17)18/h2-7,15H,14H2,1H3,(H,19,20,21)
InChIKey
LFOSDVFXPFUHBH-UHFFFAOYSA-N
Compound name
4-(3-amino-4-methylanilino)-3-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

323.0576 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.06488 165.7
[M+Na]+ 346.04682 172.0
[M-H]- 322.05032 171.2
[M+NH4]+ 341.09142 177.6
[M+K]+ 362.02076 163.2
[M+H-H2O]+ 306.05486 162.4
[M+HCOO]- 368.05580 185.0
[M+CH3COO]- 382.07145 200.5
[M+Na-2H]- 344.03227 171.9
[M]+ 323.05705 164.1
[M]- 323.05815 164.1
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