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
2
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]+ 324.064876 165.7
[M+Na]+ 346.046818 172.0
[M-H]- 322.050324 171.2
[M+NH4]+ 341.091423 177.6
[M+K]+ 362.020758 163.2
[M+H-H2O]+ 306.054860 162.4
[M+HCOO]- 368.055801 185.0
[M+CH3COO]- 382.071451 200.5
[M+Na-2H]- 344.032266 171.9
[M]+ 323.05705142 164.1
[M]- 323.05814858 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