CID 25312490

1-[4-(cyclopentylsulfanyl)phenyl]ethan-1-one

Structural Information

Molecular Formula
C13H16OS
SMILES
CC(=O)C1=CC=C(C=C1)SC2CCCC2
InChI
InChI=1S/C13H16OS/c1-10(14)11-6-8-13(9-7-11)15-12-4-2-3-5-12/h6-9,12H,2-5H2,1H3
InChIKey
XRUZQKHJPWFGSM-UHFFFAOYSA-N
Compound name
1-(4-cyclopentylsulfanylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.0922 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.09948 150.4
[M+Na]+ 243.08142 156.9
[M-H]- 219.08492 157.0
[M+NH4]+ 238.12602 171.1
[M+K]+ 259.05536 153.6
[M+H-H2O]+ 203.08946 144.4
[M+HCOO]- 265.09040 167.5
[M+CH3COO]- 279.10605 186.6
[M+Na-2H]- 241.06687 149.6
[M]+ 220.09165 150.2
[M]- 220.09275 150.2
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.