CID 2795383

3-(2-methyl-1,3-thiazol-4-yl)benzonitrile

Structural Information

Molecular Formula

C₁₁H₈N₂S

SMILES

CC1=NC(=CS1)C2=CC=CC(=C2)C#N

InChI

InChI=1S/C11H8N2S/c1-8-13-11(7-14-8)10-4-2-3-9(5-10)6-12/h2-5,7H,1H3

InChIKey

GTYJGNFTLCURAQ-UHFFFAOYSA-N

Compound name

3-(2-methyl-1,3-thiazol-4-yl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 200.04082 Da
Monoisotopic Mass: 2.7
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]+	201.04810	139.1
[M+Na]+	223.03004	152.6
[M+NH4]+	218.07464	145.4
[M+K]+	239.00398	142.1
[M-H]-	199.03354	135.9
[M+Na-2H]-	221.01549	145.0
[M]+	200.04027	139.9
[M]-	200.04137	139.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe