CID 1714004

58125-41-0

Structural Information

Molecular Formula
C12H13ClN2OS
SMILES
C1CCC2=C(C1)C(=C(S2)NC(=O)CCCl)C#N
InChI
InChI=1S/C12H13ClN2OS/c13-6-5-11(16)15-12-9(7-14)8-3-1-2-4-10(8)17-12/h1-6H2,(H,15,16)
InChIKey
OIRKVPMIFKTKMO-UHFFFAOYSA-N
Compound name
3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

268.0437 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.05098 154.8
[M+Na]+ 291.03292 164.5
[M+NH4]+ 286.07752 160.4
[M+K]+ 307.00686 154.6
[M-H]- 267.03642 149.8
[M+Na-2H]- 289.01837 156.1
[M]+ 268.04315 154.4
[M]- 268.04425 154.4
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