CID 45359408

6,7-bis(hydroxymethyl)-4,9a-dimethyl-2,7,8,9-tetrahydro-1h-benzo[7]annulen-3-one

Structural Information

Molecular Formula
C15H22O3
SMILES
CC1=C2C=C(C(CCC2(CCC1=O)C)CO)CO
InChI
InChI=1S/C15H22O3/c1-10-13-7-12(9-17)11(8-16)3-5-15(13,2)6-4-14(10)18/h7,11,16-17H,3-6,8-9H2,1-2H3
InChIKey
DPBOXKYWJVXMAW-UHFFFAOYSA-N
Compound name
6,7-bis(hydroxymethyl)-4,9a-dimethyl-2,7,8,9-tetrahydro-1H-benzo[7]annulen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

250.15689 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.164166 154.0
[M+Na]+ 273.146108 159.4
[M-H]- 249.149614 156.9
[M+NH4]+ 268.190713 172.2
[M+K]+ 289.120048 159.9
[M+H-H2O]+ 233.154150 150.1
[M+HCOO]- 295.155091 169.3
[M+CH3COO]- 309.170741 193.5
[M+Na-2H]- 271.131556 156.7
[M]+ 250.15634142 149.3
[M]- 250.15743858 149.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.