CID 5010279

550353-56-5

Structural Information

Molecular Formula
C15H19ClN2OS
SMILES
CC(C)(C)C1CCC2=C(C1)SC(=C2C#N)NC(=O)CCl
InChI
InChI=1S/C15H19ClN2OS/c1-15(2,3)9-4-5-10-11(8-17)14(18-13(19)7-16)20-12(10)6-9/h9H,4-7H2,1-3H3,(H,18,19)
InChIKey
CHKOUUBJXUCKJH-UHFFFAOYSA-N
Compound name
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloroacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.09067 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.09795 182.1
[M+Na]+ 333.07989 192.3
[M-H]- 309.08339 186.5
[M+NH4]+ 328.12449 199.8
[M+K]+ 349.05383 185.6
[M+H-H2O]+ 293.08793 171.5
[M+HCOO]- 355.08887 189.1
[M+CH3COO]- 369.10452 215.1
[M+Na-2H]- 331.06534 180.7
[M]+ 310.09012 179.9
[M]- 310.09122 179.9
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

No patent data available for this compound.