CID 4962841

848316-21-2

Structural Information

Molecular Formula

C₁₂H₁₁NO₂S

SMILES

CC1=NC(=CS1)COC2=CC=C(C=C2)C=O

InChI

InChI=1S/C12H11NO2S/c1-9-13-11(8-16-9)7-15-12-4-2-10(6-14)3-5-12/h2-6,8H,7H2,1H3

InChIKey

LHPYGOIPPJVZPX-UHFFFAOYSA-N

Compound name

4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 233.05106 Da
Monoisotopic Mass: 2.3
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]+	234.058336	149.5
[M+Na]+	256.040278	159.6
[M-H]-	232.043784	155.9
[M+NH4]+	251.084883	168.8
[M+K]+	272.014218	156.0
[M+H-H2O]+	216.048320	142.7
[M+HCOO]-	278.049261	169.8
[M+CH3COO]-	292.064911	187.8
[M+Na-2H]-	254.025726	151.5
[M]+	233.05051142	154.6
[M]-	233.05160858	154.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe