CID 494637

Nsc628258

Structural Information

Molecular Formula
C12H14O2
SMILES
CC12CC(=O)C=C1CCCC2(C#C)O
InChI
InChI=1S/C12H14O2/c1-3-12(14)6-4-5-9-7-10(13)8-11(9,12)2/h1,7,14H,4-6,8H2,2H3
InChIKey
YMNCCOPMPMENQR-UHFFFAOYSA-N
Compound name
7-ethynyl-7-hydroxy-7a-methyl-1,4,5,6-tetrahydroinden-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.09938 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.10666 144.9
[M+Na]+ 213.08860 157.2
[M-H]- 189.09210 147.4
[M+NH4]+ 208.13320 168.5
[M+K]+ 229.06254 149.2
[M+H-H2O]+ 173.09664 135.7
[M+HCOO]- 235.09758 159.0
[M+CH3COO]- 249.11323 187.7
[M+Na-2H]- 211.07405 149.1
[M]+ 190.09883 137.6
[M]- 190.09993 137.6
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.