CID 676904

58125-40-9

Structural Information

Molecular Formula
C11H11ClN2OS
SMILES
C1CCC2=C(C1)C(=C(S2)NC(=O)CCl)C#N
InChI
InChI=1S/C11H11ClN2OS/c12-5-10(15)14-11-8(6-13)7-3-1-2-4-9(7)16-11/h1-5H2,(H,14,15)
InChIKey
XXINNDRXRUKLDT-UHFFFAOYSA-N
Compound name
2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

254.02806 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.03534 162.0
[M+Na]+ 277.01728 172.9
[M-H]- 253.02078 166.4
[M+NH4]+ 272.06188 181.4
[M+K]+ 292.99122 166.3
[M+H-H2O]+ 237.02532 151.3
[M+HCOO]- 299.02626 171.7
[M+CH3COO]- 313.04191 203.6
[M+Na-2H]- 275.00273 162.4
[M]+ 254.02751 158.8
[M]- 254.02861 158.8
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

No patent data available for this compound.