CID 4225758

4-(3-amino-4-nitro-anilino)butanoic acid

Structural Information

Molecular Formula
C10H13N3O4
SMILES
C1=CC(=C(C=C1NCCCC(=O)O)N)[N+](=O)[O-]
InChI
InChI=1S/C10H13N3O4/c11-8-6-7(3-4-9(8)13(16)17)12-5-1-2-10(14)15/h3-4,6,12H,1-2,5,11H2,(H,14,15)
InChIKey
BSYFYFNFJAQSEL-UHFFFAOYSA-N
Compound name
4-(3-amino-4-nitroanilino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

239.0906 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.09788 148.6
[M+Na]+ 262.07982 153.6
[M-H]- 238.08332 150.4
[M+NH4]+ 257.12442 163.6
[M+K]+ 278.05376 147.4
[M+H-H2O]+ 222.08786 146.3
[M+HCOO]- 284.08880 173.3
[M+CH3COO]- 298.10445 188.3
[M+Na-2H]- 260.06527 154.0
[M]+ 239.09005 145.4
[M]- 239.09115 145.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.