CID 40077

2-((3-pyridinylcarbonyl)amino)benzoic acid methyl ester monohydrochloride

Structural Information

Molecular Formula
C14H12N2O3
SMILES
COC(=O)C1=CC=CC=C1NC(=O)C2=CN=CC=C2
InChI
InChI=1S/C14H12N2O3/c1-19-14(18)11-6-2-3-7-12(11)16-13(17)10-5-4-8-15-9-10/h2-9H,1H3,(H,16,17)
InChIKey
YZWPSBHRDLVINI-UHFFFAOYSA-N
Compound name
methyl 2-(pyridine-3-carbonylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

6
Patents

256.08478 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.09206 156.3
[M+Na]+ 279.07400 162.8
[M-H]- 255.07750 161.7
[M+NH4]+ 274.11860 171.0
[M+K]+ 295.04794 160.2
[M+H-H2O]+ 239.08204 147.6
[M+HCOO]- 301.08298 179.4
[M+CH3COO]- 315.09863 195.6
[M+Na-2H]- 277.05945 161.8
[M]+ 256.08423 157.0
[M]- 256.08533 157.0
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