CID 494712

Nsc629003

Structural Information

Molecular Formula
C13H16O3
SMILES
CC12CC=C(C(=O)C1(CCC2=O)CC=C)O
InChI
InChI=1S/C13H16O3/c1-3-6-13-8-5-10(15)12(13,2)7-4-9(14)11(13)16/h3-4,14H,1,5-8H2,2H3
InChIKey
UAVGNMLSIHMHLQ-UHFFFAOYSA-N
Compound name
5-hydroxy-7a-methyl-3a-prop-2-enyl-3,7-dihydro-2H-indene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.10994 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.11722 146.6
[M+Na]+ 243.09916 155.8
[M-H]- 219.10266 150.1
[M+NH4]+ 238.14376 171.6
[M+K]+ 259.07310 151.8
[M+H-H2O]+ 203.10720 143.4
[M+HCOO]- 265.10814 165.8
[M+CH3COO]- 279.12379 185.6
[M+Na-2H]- 241.08461 150.9
[M]+ 220.10939 145.5
[M]- 220.11049 145.5
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.