CID 14633011

3,3a-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,4,8a-tetrahydroazulen-6-one

Structural Information

Molecular Formula
C15H22O3
SMILES
CC1=CC(=O)C(=C(C)C)CC2(C1CCC2(C)O)O
InChI
InChI=1S/C15H22O3/c1-9(2)11-8-15(18)12(5-6-14(15,4)17)10(3)7-13(11)16/h7,12,17-18H,5-6,8H2,1-4H3
InChIKey
MBUWIGIPGMJVMN-UHFFFAOYSA-N
Compound name
3,3a-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,4,8a-tetrahydroazulen-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

11
Patents

250.15689 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.164166 153.8
[M+Na]+ 273.146108 160.1
[M-H]- 249.149614 157.1
[M+NH4]+ 268.190713 175.5
[M+K]+ 289.120048 159.2
[M+H-H2O]+ 233.154150 151.2
[M+HCOO]- 295.155091 168.9
[M+CH3COO]- 309.170741 192.7
[M+Na-2H]- 271.131556 154.6
[M]+ 250.15634142 148.6
[M]- 250.15743858 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

literature stripe

Patent stripe

patents stripe