CID 43396230

3-nitro-4-{[1-(pyridin-2-yl)ethyl]amino}benzoic acid

Structural Information

Molecular Formula
C14H13N3O4
SMILES
CC(C1=CC=CC=N1)NC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C14H13N3O4/c1-9(11-4-2-3-7-15-11)16-12-6-5-10(14(18)19)8-13(12)17(20)21/h2-9,16H,1H3,(H,18,19)
InChIKey
ZEAWEKYCJCHJEG-UHFFFAOYSA-N
Compound name
3-nitro-4-(1-pyridin-2-ylethylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.0906 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.09788 161.0
[M+Na]+ 310.07982 165.7
[M-H]- 286.08332 165.2
[M+NH4]+ 305.12442 172.7
[M+K]+ 326.05376 158.7
[M+H-H2O]+ 270.08786 156.9
[M+HCOO]- 332.08880 183.2
[M+CH3COO]- 346.10445 195.3
[M+Na-2H]- 308.06527 166.9
[M]+ 287.09005 158.3
[M]- 287.09115 158.3
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.