CID 291456

2-[4-(methylamino)-3-nitrobenzoyl]benzoic acid

Structural Information

Molecular Formula
C15H12N2O5
SMILES
CNC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C15H12N2O5/c1-16-12-7-6-9(8-13(12)17(21)22)14(18)10-4-2-3-5-11(10)15(19)20/h2-8,16H,1H3,(H,19,20)
InChIKey
IWYFGKJOJCJJBV-UHFFFAOYSA-N
Compound name
2-[4-(methylamino)-3-nitrobenzoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

2
Patents

300.07462 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.08190 163.8
[M+Na]+ 323.06384 169.1
[M-H]- 299.06734 169.5
[M+NH4]+ 318.10844 176.4
[M+K]+ 339.03778 162.3
[M+H-H2O]+ 283.07188 160.4
[M+HCOO]- 345.07282 187.2
[M+CH3COO]- 359.08847 198.1
[M+Na-2H]- 321.04929 168.2
[M]+ 300.07407 162.1
[M]- 300.07517 162.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe