CID 4868406

N-[3-(4-tert-butylbenzoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloroacetamide

Structural Information

Molecular Formula
C22H26ClNO2S
SMILES
CC1CCC2=C(C1)SC(=C2C(=O)C3=CC=C(C=C3)C(C)(C)C)NC(=O)CCl
InChI
InChI=1S/C22H26ClNO2S/c1-13-5-10-16-17(11-13)27-21(24-18(25)12-23)19(16)20(26)14-6-8-15(9-7-14)22(2,3)4/h6-9,13H,5,10-12H2,1-4H3,(H,24,25)
InChIKey
HVLZPJWVPMKJQE-UHFFFAOYSA-N
Compound name
N-[3-(4-tert-butylbenzoyl)-6-methyl-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

403.13727 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.14455 198.6
[M+Na]+ 426.12649 204.8
[M-H]- 402.12999 205.8
[M+NH4]+ 421.17109 213.9
[M+K]+ 442.10043 198.6
[M+H-H2O]+ 386.13453 193.1
[M+HCOO]- 448.13547 206.6
[M+CH3COO]- 462.15112 224.0
[M+Na-2H]- 424.11194 195.2
[M]+ 403.13672 202.6
[M]- 403.13782 202.6
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.