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 165.1
[M+Na]+ 329.02996 171.6
[M-H]- 305.03346 170.5
[M+NH4]+ 324.07456 178.6
[M+K]+ 345.00390 162.8
[M+H-H2O]+ 289.03800 163.0
[M+HCOO]- 351.03894 185.0
[M+CH3COO]- 365.05459 196.8
[M+Na-2H]- 327.01541 170.4
[M]+ 306.04019 165.4
[M]- 306.04129 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