CID 2771613

374063-88-4

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 145.6
[M+Na]+ 248.06417 155.1
[M+NH4]+ 243.10877 151.4
[M+K]+ 264.03811 154.1
[M-H]- 224.06767 147.7
[M+Na-2H]- 246.04962 149.5
[M]+ 225.07440 146.9
[M]- 225.07550 146.9
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.