CID 1572815

61339-50-2

Structural Information

Molecular Formula
C13H15ClN2OS
SMILES
C1CCC2=C(C1)C(=C(S2)NC(=O)CCCCl)C#N
InChI
InChI=1S/C13H15ClN2OS/c14-7-3-6-12(17)16-13-10(8-15)9-4-1-2-5-11(9)18-13/h1-7H2,(H,16,17)
InChIKey
HSTDUALOGUWGPK-UHFFFAOYSA-N
Compound name
4-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

282.05936 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.06664 158.8
[M+Na]+ 305.04858 168.3
[M+NH4]+ 300.09318 164.2
[M+K]+ 321.02252 158.2
[M-H]- 281.05208 153.7
[M+Na-2H]- 303.03403 159.8
[M]+ 282.05881 158.4
[M]- 282.05991 158.4
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.