CID 268534

89434-49-1

Structural Information

Molecular Formula
C11H8N2S
SMILES
C1CC2=C(C=CS2)C(=C(C#N)C#N)C1
InChI
InChI=1S/C11H8N2S/c12-6-8(7-13)9-2-1-3-11-10(9)4-5-14-11/h4-5H,1-3H2
InChIKey
HPWLMNINCQCPAQ-UHFFFAOYSA-N
Compound name
2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

200.04082 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.04810 165.7
[M+Na]+ 223.03004 177.0
[M-H]- 199.03354 170.5
[M+NH4]+ 218.07464 181.0
[M+K]+ 239.00398 170.4
[M+H-H2O]+ 183.03808 151.4
[M+HCOO]- 245.03902 173.2
[M+CH3COO]- 259.05467 173.2
[M+Na-2H]- 221.01549 164.8
[M]+ 200.04027 157.2
[M]- 200.04137 157.2
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

No patent data available for this compound.