CID 6420999

3-hydroxy-beta-damascone

Structural Information

Molecular Formula
C13H20O2
SMILES
C/C=C/C(=O)C1=C(CC(CC1(C)C)O)C
InChI
InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3/b6-5+
InChIKey
UPRXEFYRIACHQZ-AATRIKPKSA-N
Compound name
(E)-1-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

56
Patents

208.14633 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.153606 146.3
[M+Na]+ 231.135548 153.8
[M-H]- 207.139054 148.8
[M+NH4]+ 226.180153 167.3
[M+K]+ 247.109488 151.1
[M+H-H2O]+ 191.143590 142.3
[M+HCOO]- 253.144531 165.1
[M+CH3COO]- 267.160181 187.0
[M+Na-2H]- 229.120996 148.2
[M]+ 208.14578142 145.3
[M]- 208.14687858 145.3
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

patents stripe