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 185.6
[M+Na]+ 347.09554 195.3
[M-H]- 323.09904 189.8
[M+NH4]+ 342.14014 202.7
[M+K]+ 363.06948 188.4
[M+H-H2O]+ 307.10358 174.8
[M+HCOO]- 369.10452 192.3
[M+CH3COO]- 383.12017 218.3
[M+Na-2H]- 345.08099 183.7
[M]+ 324.10577 183.7
[M]- 324.10687 183.7
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.