CID 591744

42225-04-7

Structural Information

Molecular Formula

C₁₀H₁₂N₂S

SMILES

CC1CCC2=C(C1)SC(=C2C#N)N

InChI

InChI=1S/C10H12N2S/c1-6-2-3-7-8(5-11)10(12)13-9(7)4-6/h6H,2-4,12H2,1H3

InChIKey

VDMBPDMXBJUYMB-UHFFFAOYSA-N

Compound name

2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 7
Patents: 192.07211 Da
Monoisotopic Mass: 3.2
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]+	193.07939	138.7
[M+Na]+	215.06133	148.8
[M+NH4]+	210.10593	145.1
[M+K]+	231.03527	139.4
[M-H]-	191.06483	134.5
[M+Na-2H]-	213.04678	140.5
[M]+	192.07156	138.4
[M]-	192.07266	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe