CID 5464135

4-(p-aminoanilino)-3-nitrobenzenesulphonic acid

Structural Information

Molecular Formula
C12H11N3O5S
SMILES
C1=CC(=CC=C1N)NC2=C(C=C(C=C2)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C12H11N3O5S/c13-8-1-3-9(4-2-8)14-11-6-5-10(21(18,19)20)7-12(11)15(16)17/h1-7,14H,13H2,(H,18,19,20)
InChIKey
IQXPRPSTZKBYER-UHFFFAOYSA-N
Compound name
4-(4-aminoanilino)-3-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

64
Patents

309.04193 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.04921 160.9
[M+Na]+ 332.03115 166.8
[M-H]- 308.03465 166.2
[M+NH4]+ 327.07575 173.1
[M+K]+ 348.00509 158.2
[M+H-H2O]+ 292.03919 157.6
[M+HCOO]- 354.04013 180.6
[M+CH3COO]- 368.05578 196.2
[M+Na-2H]- 330.01660 168.2
[M]+ 309.04138 158.5
[M]- 309.04248 158.5
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