CID 103603

52187-19-6

Structural Information

Molecular Formula
C13H16O3
SMILES
CC1(OC2CC3=C(CC2O1)C(=CC=C3)O)C
InChI
InChI=1S/C13H16O3/c1-13(2)15-11-6-8-4-3-5-10(14)9(8)7-12(11)16-13/h3-5,11-12,14H,6-7H2,1-2H3
InChIKey
VHQZRMCDYDICCK-UHFFFAOYSA-N
Compound name
2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.10994 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.11722 146.3
[M+Na]+ 243.09916 155.3
[M-H]- 219.10266 152.0
[M+NH4]+ 238.14376 167.8
[M+K]+ 259.07310 154.2
[M+H-H2O]+ 203.10720 141.9
[M+HCOO]- 265.10814 162.9
[M+CH3COO]- 279.12379 159.7
[M+Na-2H]- 241.08461 153.3
[M]+ 220.10939 146.9
[M]- 220.11049 146.9
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.