CID 6502011

5-methylthiophene-3-carbaldehyde

Structural Information

Molecular Formula

SMILES

CC1=CC(=CS1)C=O

InChI

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

InChIKey

XITNVIKTFZONKR-UHFFFAOYSA-N

Compound name

5-methylthiophene-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 214
Patents: 126.01394 Da
Monoisotopic Mass: 1.5
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]+	127.021216	121.6
[M+Na]+	149.003158	132.0
[M-H]-	125.006664	126.4
[M+NH4]+	144.047763	146.6
[M+K]+	164.977098	130.2
[M+H-H2O]+	109.011200	117.2
[M+HCOO]-	171.012141	143.1
[M+CH3COO]-	185.027791	168.6
[M+Na-2H]-	146.988606	124.9
[M]+	126.01339142	124.6
[M]-	126.01448858	124.6

Literature stripe

literature stripe

Patent stripe

patents stripe