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]+ 240.097876 148.6
[M+Na]+ 262.079818 153.6
[M-H]- 238.083324 150.4
[M+NH4]+ 257.124423 163.6
[M+K]+ 278.053758 147.4
[M+H-H2O]+ 222.087860 146.3
[M+HCOO]- 284.088801 173.3
[M+CH3COO]- 298.104451 188.3
[M+Na-2H]- 260.065266 154.0
[M]+ 239.09005142 145.4
[M]- 239.09114858 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.