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]+ 165.036866 133.1
[M+Na]+ 187.018808 138.0
[M-H]- 163.022314 132.2
[M+NH4]+ 182.063413 150.8
[M+K]+ 202.992748 136.7
[M+H-H2O]+ 147.026850 131.1
[M+HCOO]- 209.027791 147.2
[M+CH3COO]- 223.043441 169.1
[M+Na-2H]- 185.004256 135.0
[M]+ 164.02904142 127.0
[M]- 164.03013858 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.