CID 84767503

2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetonitrile

Structural Information

Molecular Formula
C10H11NS
SMILES
C1CCC2=C(C1)C=C(S2)CC#N
InChI
InChI=1S/C10H11NS/c11-6-5-9-7-8-3-1-2-4-10(8)12-9/h7H,1-5H2
InChIKey
GVMVXJKRDXHAJV-UHFFFAOYSA-N
Compound name
2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

177.06122 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.068496 142.1
[M+Na]+ 200.050438 153.2
[M-H]- 176.053944 146.7
[M+NH4]+ 195.095043 163.9
[M+K]+ 216.024378 147.9
[M+H-H2O]+ 160.058480 130.9
[M+HCOO]- 222.059421 156.2
[M+CH3COO]- 236.075071 154.3
[M+Na-2H]- 198.035886 144.7
[M]+ 177.06067142 137.4
[M]- 177.06176858 137.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.