CID 79015754

1267529-93-0

Structural Information

Molecular Formula

C₁₁H₉NO₂S

SMILES

C1=CC(=CC=C1CC2=NC=CS2)C(=O)O

InChI

InChI=1S/C11H9NO2S/c13-11(14)9-3-1-8(2-4-9)7-10-12-5-6-15-10/h1-6H,7H2,(H,13,14)

InChIKey

YSGFKOQTPNKCKZ-UHFFFAOYSA-N

Compound name

4-(1,3-thiazol-2-ylmethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 219.0354 Da
Monoisotopic Mass: 2.4
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]+	220.04268	146.0
[M+Na]+	242.02462	154.9
[M-H]-	218.02812	150.9
[M+NH4]+	237.06922	164.7
[M+K]+	257.99856	151.0
[M+H-H2O]+	202.03266	139.5
[M+HCOO]-	264.03360	164.1
[M+CH3COO]-	278.04925	181.9
[M+Na-2H]-	240.01007	147.7
[M]+	219.03485	147.8
[M]-	219.03595	147.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe