CID 22924971

1249556-86-2

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

20
Patents

201.02484 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.032116 151.2
[M+Na]+ 224.014058 164.2
[M-H]- 200.017564 156.3
[M+NH4]+ 219.058663 172.0
[M+K]+ 239.987998 158.7
[M+H-H2O]+ 184.022100 139.5
[M+HCOO]- 246.023041 167.9
[M+CH3COO]- 260.038691 163.8
[M+Na-2H]- 221.999506 154.2
[M]+ 201.02429142 150.3
[M]- 201.02538858 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