CID 73012807

1225963-57-4

Structural Information

Molecular Formula

C₁₅H₁₀N₂O₂S

SMILES

C1=CC=C(C=C1)C2=C(SC(=N2)C3=CC=NC=C3)C(=O)O

InChI

InChI=1S/C15H10N2O2S/c18-15(19)13-12(10-4-2-1-3-5-10)17-14(20-13)11-6-8-16-9-7-11/h1-9H,(H,18,19)

InChIKey

XIUFXYLUJWNFRF-UHFFFAOYSA-N

Compound name

4-phenyl-2-pyridin-4-yl-1,3-thiazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 282.0463 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	283.053576	161.8
[M+Na]+	305.035518	171.2
[M-H]-	281.039024	168.7
[M+NH4]+	300.080123	176.4
[M+K]+	321.009458	165.7
[M+H-H2O]+	265.043560	153.6
[M+HCOO]-	327.044501	178.8
[M+CH3COO]-	341.060151	173.6
[M+Na-2H]-	303.020966	163.2
[M]+	282.04575142	163.4
[M]-	282.04684858	163.4

Literature stripe

literature stripe

Patent stripe

patents stripe