CID 76681

3216-48-6

Structural Information

Molecular Formula
C10H7NS
SMILES
C1=CC=C2C(=C1)C(=CS2)CC#N
InChI
InChI=1S/C10H7NS/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7H,5H2
InChIKey
DEELHLMCCWZFFE-UHFFFAOYSA-N
Compound name
2-(1-benzothiophen-3-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

139
Patents

173.02992 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.03720 132.3
[M+Na]+ 196.01914 145.8
[M+NH4]+ 191.06374 139.6
[M+K]+ 211.99308 134.8
[M-H]- 172.02264 128.6
[M+Na-2H]- 194.00459 137.5
[M]+ 173.02937 133.0
[M]- 173.03047 133.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe