CID 54457611

6-ethylthio-3-hepten-2-one

Structural Information

Molecular Formula
C9H16OS
SMILES
CCSC(C)CC=CC(=O)C
InChI
InChI=1S/C9H16OS/c1-4-11-9(3)7-5-6-8(2)10/h5-6,9H,4,7H2,1-3H3
InChIKey
WZHZGZNRMBGZCR-UHFFFAOYSA-N
Compound name
6-ethylsulfanylhept-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

43
Patents

172.0922 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.09948 139.4
[M+Na]+ 195.08142 145.5
[M-H]- 171.08492 139.6
[M+NH4]+ 190.12602 160.4
[M+K]+ 211.05536 143.7
[M+H-H2O]+ 155.08946 134.4
[M+HCOO]- 217.09040 155.3
[M+CH3COO]- 231.10605 181.3
[M+Na-2H]- 193.06687 139.1
[M]+ 172.09165 142.6
[M]- 172.09275 142.6
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.