CID 2795526

4-methylthiophene-2-carbaldehyde

Structural Information

Molecular Formula

SMILES

CC1=CSC(=C1)C=O

InChI

InChI=1S/C6H6OS/c1-5-2-6(3-7)8-4-5/h2-4H,1H3

InChIKey

HVXCGIPRXBJIRK-UHFFFAOYSA-N

Compound name

4-methylthiophene-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 558
Patents: 126.01394 Da
Monoisotopic Mass: 1.8
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]+	127.02122	121.6
[M+Na]+	149.00316	132.0
[M-H]-	125.00666	126.4
[M+NH4]+	144.04776	146.6
[M+K]+	164.97710	130.2
[M+H-H2O]+	109.01120	117.2
[M+HCOO]-	171.01214	143.1
[M+CH3COO]-	185.02779	168.6
[M+Na-2H]-	146.98861	124.9
[M]+	126.01339	124.6
[M]-	126.01449	124.6

Literature stripe

literature stripe

Patent stripe

patents stripe