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 176.2
[M+Na]+ 356.04824 182.8
[M-H]- 332.05174 183.4
[M+NH4]+ 351.09284 193.7
[M+K]+ 372.02218 176.8
[M+H-H2O]+ 316.05628 170.5
[M+HCOO]- 378.05722 187.6
[M+CH3COO]- 392.07287 186.7
[M+Na-2H]- 354.03369 175.4
[M]+ 333.05847 178.2
[M]- 333.05957 178.2
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.