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 165.8
[M+Na]+ 291.03292 176.3
[M-H]- 267.03642 170.1
[M+NH4]+ 286.07752 184.7
[M+K]+ 307.00686 169.5
[M+H-H2O]+ 251.04096 154.9
[M+HCOO]- 313.04190 175.2
[M+CH3COO]- 327.05755 206.3
[M+Na-2H]- 289.01837 165.8
[M]+ 268.04315 162.9
[M]- 268.04425 162.9
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