CID 2526121

2-(phenylsulfanyl)cyclohex-1-ene-1-carbaldehyde

Structural Information

Molecular Formula
C13H14OS
SMILES
C1CCC(=C(C1)C=O)SC2=CC=CC=C2
InChI
InChI=1S/C13H14OS/c14-10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h1-3,7-8,10H,4-6,9H2
InChIKey
OJICQHXFPNCRRE-UHFFFAOYSA-N
Compound name
2-phenylsulfanylcyclohexene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.07654 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.08382 147.0
[M+Na]+ 241.06576 160.8
[M+NH4]+ 236.11036 157.3
[M+K]+ 257.03970 150.3
[M-H]- 217.06926 152.3
[M+Na-2H]- 239.05121 155.8
[M]+ 218.07599 151.1
[M]- 218.07709 151.1
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.