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 146.5
[M+Na]+ 241.06576 153.1
[M-H]- 217.06926 152.9
[M+NH4]+ 236.11036 165.3
[M+K]+ 257.03970 149.0
[M+H-H2O]+ 201.07380 139.8
[M+HCOO]- 263.07474 163.8
[M+CH3COO]- 277.09039 185.8
[M+Na-2H]- 239.05121 149.4
[M]+ 218.07599 145.8
[M]- 218.07709 145.8
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.