CID 133950

63135-38-6

Structural Information

Molecular Formula

C₁₅H₁₄N₂S

SMILES

C1CN(CC2=C1SC=C2)CC3=CC=CC=C3C#N

InChI

InChI=1S/C15H14N2S/c16-9-12-3-1-2-4-13(12)10-17-7-5-15-14(11-17)6-8-18-15/h1-4,6,8H,5,7,10-11H2

InChIKey

CTPYPCDNYYPXAG-UHFFFAOYSA-N

Compound name

2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 23
Patents: 254.08777 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]+	255.09505	162.2
[M+Na]+	277.07699	173.4
[M-H]-	253.08049	167.4
[M+NH4]+	272.12159	179.6
[M+K]+	293.05093	165.7
[M+H-H2O]+	237.08503	148.7
[M+HCOO]-	299.08597	174.8
[M+CH3COO]-	313.10162	172.7
[M+Na-2H]-	275.06244	163.4
[M]+	254.08722	157.2
[M]-	254.08832	157.2

Literature stripe

literature stripe

Patent stripe

patents stripe