CID 3862074

4-{[(2-chlorophenyl)methyl]amino}-3-nitrobenzoic acid

Structural Information

Molecular Formula
C14H11ClN2O4
SMILES
C1=CC=C(C(=C1)CNC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-])Cl
InChI
InChI=1S/C14H11ClN2O4/c15-11-4-2-1-3-10(11)8-16-12-6-5-9(14(18)19)7-13(12)17(20)21/h1-7,16H,8H2,(H,18,19)
InChIKey
XTCRJJGPZZPVHF-UHFFFAOYSA-N
Compound name
4-[(2-chlorophenyl)methylamino]-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

306.04074 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.048016 165.1
[M+Na]+ 329.029958 171.6
[M-H]- 305.033464 170.5
[M+NH4]+ 324.074563 178.6
[M+K]+ 345.003898 162.8
[M+H-H2O]+ 289.038000 163.0
[M+HCOO]- 351.038941 185.0
[M+CH3COO]- 365.054591 196.8
[M+Na-2H]- 327.015406 170.4
[M]+ 306.04019142 165.4
[M]- 306.04128858 165.4
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

patents stripe