CID 480023

D-camphoric acid ethyl thioester

Structural Information

Molecular Formula
C14H24O2S2
SMILES
CCSC(=O)C1CCC(C1(C)C)(C)C(=O)SCC
InChI
InChI=1S/C14H24O2S2/c1-6-17-11(15)10-8-9-14(5,13(10,3)4)12(16)18-7-2/h10H,6-9H2,1-5H3
InChIKey
KIEZYUCWKGFPPM-UHFFFAOYSA-N
Compound name
1-S,3-S-diethyl 1,2,2-trimethylcyclopentane-1,3-dicarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.12177 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.12905 162.4
[M+Na]+ 311.11099 168.7
[M-H]- 287.11449 165.0
[M+NH4]+ 306.15559 184.6
[M+K]+ 327.08493 165.6
[M+H-H2O]+ 271.11903 159.4
[M+HCOO]- 333.11997 170.6
[M+CH3COO]- 347.13562 199.6
[M+Na-2H]- 309.09644 159.6
[M]+ 288.12122 167.0
[M]- 288.12232 167.0
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.