CID 494638

Nsc628259

Structural Information

Molecular Formula
C13H16O2
SMILES
CC12CCC(=O)C=C1CCCC2(C#C)O
InChI
InChI=1S/C13H16O2/c1-3-13(15)7-4-5-10-9-11(14)6-8-12(10,13)2/h1,9,15H,4-8H2,2H3
InChIKey
OZFDSMFYURTKRO-UHFFFAOYSA-N
Compound name
5-ethynyl-5-hydroxy-4a-methyl-4,6,7,8-tetrahydro-3H-naphthalen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.11504 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12232 148.1
[M+Na]+ 227.10426 159.1
[M-H]- 203.10776 150.3
[M+NH4]+ 222.14886 169.4
[M+K]+ 243.07820 151.3
[M+H-H2O]+ 187.11230 138.4
[M+HCOO]- 249.11324 160.0
[M+CH3COO]- 263.12889 190.7
[M+Na-2H]- 225.08971 153.1
[M]+ 204.11449 139.2
[M]- 204.11559 139.2
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.