CID 495708

Nsc666550

Structural Information

Molecular Formula
C15H20OS2
SMILES
CC12CCC3(C=C1CCCC2(C#C)O)SCCS3
InChI
InChI=1S/C15H20OS2/c1-3-14(16)6-4-5-12-11-15(17-9-10-18-15)8-7-13(12,14)2/h1,11,16H,4-10H2,2H3
InChIKey
FKQNKVYSCWYQNO-UHFFFAOYSA-N
Compound name
1'-ethynyl-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.09555 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.10283 172.3
[M+Na]+ 303.08477 183.8
[M-H]- 279.08827 176.0
[M+NH4]+ 298.12937 195.2
[M+K]+ 319.05871 173.9
[M+H-H2O]+ 263.09281 163.8
[M+HCOO]- 325.09375 173.4
[M+CH3COO]- 339.10940 181.3
[M+Na-2H]- 301.07022 173.9
[M]+ 280.09500 164.8
[M]- 280.09610 164.8
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.