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

19
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 151.2
[M+Na]+ 224.01406 164.2
[M-H]- 200.01756 156.3
[M+NH4]+ 219.05866 172.0
[M+K]+ 239.98800 158.7
[M+H-H2O]+ 184.02210 139.5
[M+HCOO]- 246.02304 167.9
[M+CH3COO]- 260.03869 163.8
[M+Na-2H]- 221.99951 154.2
[M]+ 201.02429 150.3
[M]- 201.02539 150.3
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