CID 3043267

N-(4-benzylthiobenzyl)acetamide

Structural Information

Molecular Formula
C16H17NOS
SMILES
CC(=O)NCC1=CC=C(C=C1)SCC2=CC=CC=C2
InChI
InChI=1S/C16H17NOS/c1-13(18)17-11-14-7-9-16(10-8-14)19-12-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,17,18)
InChIKey
DNHNEOLFEHLTEE-UHFFFAOYSA-N
Compound name
N-[(4-benzylsulfanylphenyl)methyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.1031 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.11038 161.8
[M+Na]+ 294.09232 168.0
[M-H]- 270.09582 168.2
[M+NH4]+ 289.13692 178.2
[M+K]+ 310.06626 162.9
[M+H-H2O]+ 254.10036 154.0
[M+HCOO]- 316.10130 180.8
[M+CH3COO]- 330.11695 199.1
[M+Na-2H]- 292.07777 164.5
[M]+ 271.10255 163.5
[M]- 271.10365 163.5
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.