CID 5464135

135-11-5

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

61
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 160.7
[M+Na]+ 332.03115 171.6
[M+NH4]+ 327.07575 166.5
[M+K]+ 348.00509 168.7
[M-H]- 308.03465 164.6
[M+Na-2H]- 330.01660 167.3
[M]+ 309.04138 163.4
[M]- 309.04248 163.4
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