CID 54714083

3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxy-chromen-2-one

Structural Information

Molecular Formula
C22H22O3S
SMILES
C1CCC(CC1)SC(C2=CC=CC=C2)C3=C(C4=CC=CC=C4OC3=O)O
InChI
InChI=1S/C22H22O3S/c23-20-17-13-7-8-14-18(17)25-22(24)19(20)21(15-9-3-1-4-10-15)26-16-11-5-2-6-12-16/h1,3-4,7-10,13-14,16,21,23H,2,5-6,11-12H2
InChIKey
MAFIJXGCQINFQV-UHFFFAOYSA-N
Compound name
3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.12897 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.13625 183.8
[M+Na]+ 389.11819 189.0
[M-H]- 365.12169 192.7
[M+NH4]+ 384.16279 195.0
[M+K]+ 405.09213 184.2
[M+H-H2O]+ 349.12623 175.1
[M+HCOO]- 411.12717 195.0
[M+CH3COO]- 425.14282 192.9
[M+Na-2H]- 387.10364 185.3
[M]+ 366.12842 182.7
[M]- 366.12952 182.7
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.