CID 2779861

2-(5-chlorobenzo[b]thiophen-3-yl)acetonitrile

Structural Information

Molecular Formula
C10H6ClNS
SMILES
C1=CC2=C(C=C1Cl)C(=CS2)CC#N
InChI
InChI=1S/C10H6ClNS/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6H,3H2
InChIKey
JTPXNKOVUOJIKL-UHFFFAOYSA-N
Compound name
2-(5-chloro-1-benzothiophen-3-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

41
Patents

206.99095 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.99823 149.0
[M+Na]+ 229.98017 164.2
[M-H]- 205.98367 154.6
[M+NH4]+ 225.02477 170.9
[M+K]+ 245.95411 156.9
[M+H-H2O]+ 189.98821 138.6
[M+HCOO]- 251.98915 162.5
[M+CH3COO]- 266.00480 162.3
[M+Na-2H]- 227.96562 152.5
[M]+ 206.99040 149.9
[M]- 206.99150 149.9
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