CID 2771613

2[(2-aminoethyl)amino]-3-nitrobenzoic acid

Structural Information

Molecular Formula
C9H11N3O4
SMILES
C1=CC(=C(C(=C1)[N+](=O)[O-])NCCN)C(=O)O
InChI
InChI=1S/C9H11N3O4/c10-4-5-11-8-6(9(13)14)2-1-3-7(8)12(15)16/h1-3,11H,4-5,10H2,(H,13,14)
InChIKey
BWRXJVGKSNXVJG-UHFFFAOYSA-N
Compound name
2-(2-aminoethylamino)-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.07495 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.08223 143.8
[M+Na]+ 248.06417 149.3
[M-H]- 224.06767 145.9
[M+NH4]+ 243.10877 159.5
[M+K]+ 264.03811 143.3
[M+H-H2O]+ 208.07221 141.8
[M+HCOO]- 270.07315 169.0
[M+CH3COO]- 284.08880 185.2
[M+Na-2H]- 246.04962 149.8
[M]+ 225.07440 140.3
[M]- 225.07550 140.3
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

No patent data available for this compound.