CID 5468277

Nsc667276

Structural Information

Molecular Formula
C9H8OS
SMILES
C1C#C/C=C\C(C#CCS1)O
InChI
InChI=1S/C9H8OS/c10-9-5-2-1-3-7-11-8-4-6-9/h2,5,9-10H,7-8H2/b5-2-
InChIKey
GKHKXMZLELCPJA-DJWKRKHSSA-N
Compound name
(6Z)-1-thiacyclodec-6-en-3,8-diyn-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

164.02959 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.03687 133.1
[M+Na]+ 187.01881 138.0
[M-H]- 163.02231 132.2
[M+NH4]+ 182.06341 150.8
[M+K]+ 202.99275 136.7
[M+H-H2O]+ 147.02685 131.1
[M+HCOO]- 209.02779 147.2
[M+CH3COO]- 223.04344 169.1
[M+Na-2H]- 185.00426 135.0
[M]+ 164.02904 127.0
[M]- 164.03014 127.0
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.