CID 16074361

Schembl5762555

Structural Information

Molecular Formula
C20H22O3S
SMILES
C#CCCC1(CC(=O)C(C(=O)O1)SC2=CC=CC=C2)C3CCCC3
InChI
InChI=1S/C20H22O3S/c1-2-3-13-20(15-9-7-8-10-15)14-17(21)18(19(22)23-20)24-16-11-5-4-6-12-16/h1,4-6,11-12,15,18H,3,7-10,13-14H2
InChIKey
KZUMTEBNWUOEJS-UHFFFAOYSA-N
Compound name
6-but-3-ynyl-6-cyclopentyl-3-phenylsulfanyloxane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

342.12897 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.13625 184.7
[M+Na]+ 365.11819 194.1
[M-H]- 341.12169 192.1
[M+NH4]+ 360.16279 199.3
[M+K]+ 381.09213 186.4
[M+H-H2O]+ 325.12623 172.4
[M+HCOO]- 387.12717 192.9
[M+CH3COO]- 401.14282 193.4
[M+Na-2H]- 363.10364 181.8
[M]+ 342.12842 178.8
[M]- 342.12952 178.8
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

patents stripe