CID 22924971

3-(1-benzothiophen-2-yl)-3-oxopropanenitrile

Structural Information

Molecular Formula
C11H7NOS
SMILES
C1=CC=C2C(=C1)C=C(S2)C(=O)CC#N
InChI
InChI=1S/C11H7NOS/c12-6-5-9(13)11-7-8-3-1-2-4-10(8)14-11/h1-4,7H,5H2
InChIKey
JBFQOOFQRGZKRF-UHFFFAOYSA-N
Compound name
3-(1-benzothiophen-2-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

201.02484 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.03212 139.6
[M+Na]+ 224.01406 152.1
[M+NH4]+ 219.05866 145.8
[M+K]+ 239.98800 142.0
[M-H]- 200.01756 134.9
[M+Na-2H]- 221.99951 143.6
[M]+ 201.02429 139.7
[M]- 201.02539 139.7
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

patents stripe