CID 5784863

Nsc625565

Structural Information

Molecular Formula
C12H14O2
SMILES
C1C#C/C=C\C#CCC(C1CO)CO
InChI
InChI=1S/C12H14O2/c13-9-11-7-5-3-1-2-4-6-8-12(11)10-14/h1-2,11-14H,7-10H2/b2-1-
InChIKey
RWXGVZMSGXCBST-UPHRSURJSA-N
Compound name
[(5Z)-10-(hydroxymethyl)cyclodec-5-en-3,7-diyn-1-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.09938 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.10666 144.2
[M+Na]+ 213.08860 147.9
[M-H]- 189.09210 141.5
[M+NH4]+ 208.13320 159.7
[M+K]+ 229.06254 146.3
[M+H-H2O]+ 173.09664 141.9
[M+HCOO]- 235.09758 161.1
[M+CH3COO]- 249.11323 174.6
[M+Na-2H]- 211.07405 146.5
[M]+ 190.09883 136.7
[M]- 190.09993 136.7
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.