CID 12280008

4-formylthiophene-2-carbonitrile

Structural Information

Molecular Formula

SMILES

C1=C(SC=C1C=O)C#N

InChI

InChI=1S/C6H3NOS/c7-2-6-1-5(3-8)4-9-6/h1,3-4H

InChIKey

SCBOWDZUPXXCOQ-UHFFFAOYSA-N

Compound name

4-formylthiophene-2-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 136.99353 Da
Monoisotopic Mass: 1.1
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]+	138.00081	130.1
[M+Na]+	159.98275	142.6
[M-H]-	135.98625	135.0
[M+NH4]+	155.02735	152.3
[M+K]+	175.95669	140.0
[M+H-H2O]+	119.99079	118.8
[M+HCOO]-	181.99173	148.1
[M+CH3COO]-	196.00738	183.2
[M+Na-2H]-	157.96820	133.2
[M]+	136.99298	128.0
[M]-	136.99408	128.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe