CID 54688068

3-(1-cyclopentylsulfanyl-2,2-dimethyl-propyl)-4-hydroxy-6-phenyl-pyran-2-one

Structural Information

Molecular Formula
C21H26O3S
SMILES
CC(C)(C)C(C1=C(C=C(OC1=O)C2=CC=CC=C2)O)SC3CCCC3
InChI
InChI=1S/C21H26O3S/c1-21(2,3)19(25-15-11-7-8-12-15)18-16(22)13-17(24-20(18)23)14-9-5-4-6-10-14/h4-6,9-10,13,15,19,22H,7-8,11-12H2,1-3H3
InChIKey
KAJCACMEADQCKJ-UHFFFAOYSA-N
Compound name
3-(1-cyclopentylsulfanyl-2,2-dimethylpropyl)-4-hydroxy-6-phenylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.16028 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.16756 186.2
[M+Na]+ 381.14950 192.0
[M-H]- 357.15300 195.3
[M+NH4]+ 376.19410 199.5
[M+K]+ 397.12344 188.3
[M+H-H2O]+ 341.15754 179.6
[M+HCOO]- 403.15848 198.7
[M+CH3COO]- 417.17413 210.1
[M+Na-2H]- 379.13495 184.2
[M]+ 358.15973 188.0
[M]- 358.16083 188.0
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.