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

9
Patents

306.04074 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.04802 164.6
[M+Na]+ 329.02996 178.8
[M+NH4]+ 324.07456 171.8
[M+K]+ 345.00390 174.7
[M-H]- 305.03346 169.5
[M+Na-2H]- 327.01541 172.1
[M]+ 306.04019 168.1
[M]- 306.04129 168.1
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