CID 11617502

Chembl201645

Structural Information

Molecular Formula
C20H17N3O4
SMILES
C1=CC=C(C=C1)COC2=C(N=CC=C2)NC(=O)NC3=CC=CC(=C3)C(=O)O
InChI
InChI=1S/C20H17N3O4/c24-19(25)15-8-4-9-16(12-15)22-20(26)23-18-17(10-5-11-21-18)27-13-14-6-2-1-3-7-14/h1-12H,13H2,(H,24,25)(H2,21,22,23,26)
InChIKey
WTLQFNFZJIVVKO-UHFFFAOYSA-N
Compound name
3-[(3-phenylmethoxypyridin-2-yl)carbamoylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.12192 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.12920 183.1
[M+Na]+ 386.11114 187.4
[M-H]- 362.11464 189.9
[M+NH4]+ 381.15574 191.7
[M+K]+ 402.08508 183.1
[M+H-H2O]+ 346.11918 172.3
[M+HCOO]- 408.12012 205.0
[M+CH3COO]- 422.13577 216.1
[M+Na-2H]- 384.09659 187.7
[M]+ 363.12137 182.4
[M]- 363.12247 182.4
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

No patent data available for this compound.