CID 630464

40312-37-6

Structural Information

Molecular Formula
C17H16ClNO2S
SMILES
C1CCC2=C(C1)C(=C(S2)NC(=O)CCl)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H16ClNO2S/c18-10-14(20)19-17-15(12-8-4-5-9-13(12)22-17)16(21)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,19,20)
InChIKey
DUPPAIAMUYJWIN-UHFFFAOYSA-N
Compound name
N-(3-benzoyl-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

333.05902 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.06630 173.8
[M+Na]+ 356.04824 185.3
[M+NH4]+ 351.09284 182.9
[M+K]+ 372.02218 177.5
[M-H]- 332.05174 178.2
[M+Na-2H]- 354.03369 179.6
[M]+ 333.05847 177.3
[M]- 333.05957 177.3
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.