CID 3013729

Chembl368510

Structural Information

Molecular Formula
C22H17NO3
SMILES
C1=CC=C(C=C1)C#CC2=CC=CC(=C2)CNC3=CC(=C(C=C3)O)C(=O)O
InChI
InChI=1S/C22H17NO3/c24-21-12-11-19(14-20(21)22(25)26)23-15-18-8-4-7-17(13-18)10-9-16-5-2-1-3-6-16/h1-8,11-14,23-24H,15H2,(H,25,26)
InChIKey
TYJJHHIKOHVLCM-UHFFFAOYSA-N
Compound name
2-hydroxy-5-[[3-(2-phenylethynyl)phenyl]methylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

343.12085 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.12813 191.0
[M+Na]+ 366.11007 199.6
[M-H]- 342.11357 194.8
[M+NH4]+ 361.15467 200.4
[M+K]+ 382.08401 190.2
[M+H-H2O]+ 326.11811 176.2
[M+HCOO]- 388.11905 205.7
[M+CH3COO]- 402.13470 214.2
[M+Na-2H]- 364.09552 191.3
[M]+ 343.12030 183.2
[M]- 343.12140 183.2
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