CID 12631923

2-(1-benzothiophen-2-yl)acetonitrile

Structural Information

Molecular Formula
C10H7NS
SMILES
C1=CC=C2C(=C1)C=C(S2)CC#N
InChI
InChI=1S/C10H7NS/c11-6-5-9-7-8-3-1-2-4-10(8)12-9/h1-4,7H,5H2
InChIKey
SPJJYCYYBXUZCP-UHFFFAOYSA-N
Compound name
2-(1-benzothiophen-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

102
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 142.0
[M+Na]+ 196.01914 155.8
[M-H]- 172.02264 147.4
[M+NH4]+ 191.06374 164.1
[M+K]+ 211.99308 150.1
[M+H-H2O]+ 156.02718 130.6
[M+HCOO]- 218.02812 159.8
[M+CH3COO]- 232.04377 155.5
[M+Na-2H]- 194.00459 146.7
[M]+ 173.02937 140.9
[M]- 173.03047 140.9
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