CID 494713

Nsc629005

Structural Information

Molecular Formula
C13H18O3
SMILES
CC12CCC(=O)C(=C1CCC2O)OCC=C
InChI
InChI=1S/C13H18O3/c1-3-8-16-12-9-4-5-11(15)13(9,2)7-6-10(12)14/h3,11,15H,1,4-8H2,2H3
InChIKey
ZRKHWASNCRZRPX-UHFFFAOYSA-N
Compound name
1-hydroxy-7a-methyl-4-prop-2-enoxy-2,3,6,7-tetrahydro-1H-inden-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.1256 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.13288 149.5
[M+Na]+ 245.11482 157.2
[M-H]- 221.11832 152.5
[M+NH4]+ 240.15942 172.4
[M+K]+ 261.08876 153.8
[M+H-H2O]+ 205.12286 145.3
[M+HCOO]- 267.12380 168.4
[M+CH3COO]- 281.13945 186.7
[M+Na-2H]- 243.10027 152.3
[M]+ 222.12505 148.6
[M]- 222.12615 148.6
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.