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 169.6
[M+Na]+ 305.04858 179.7
[M-H]- 281.05208 173.7
[M+NH4]+ 300.09318 188.0
[M+K]+ 321.02252 172.7
[M+H-H2O]+ 265.05662 158.5
[M+HCOO]- 327.05756 178.7
[M+CH3COO]- 341.07321 208.9
[M+Na-2H]- 303.03403 169.1
[M]+ 282.05881 167.0
[M]- 282.05991 167.0
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.