CID 4658497

519016-57-0

Structural Information

Molecular Formula
C16H21ClN2OS
SMILES
CCC(C)(C)C1CCC2=C(C1)SC(=C2C#N)NC(=O)CCl
InChI
InChI=1S/C16H21ClN2OS/c1-4-16(2,3)10-5-6-11-12(9-18)15(19-14(20)8-17)21-13(11)7-10/h10H,4-8H2,1-3H3,(H,19,20)
InChIKey
PEEKNLQAZHHZIQ-UHFFFAOYSA-N
Compound name
2-chloro-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.10632 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.11360 171.0
[M+Na]+ 347.09554 179.9
[M+NH4]+ 342.14014 175.8
[M+K]+ 363.06948 170.4
[M-H]- 323.09904 165.3
[M+Na-2H]- 345.08099 171.1
[M]+ 324.10577 170.4
[M]- 324.10687 170.4
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

No patent data available for this compound.