CID 23524562

1-(4-hydroxy-3-methylphenyl)dodecan-1-one

Structural Information

Molecular Formula
C19H30O2
SMILES
CCCCCCCCCCCC(=O)C1=CC(=C(C=C1)O)C
InChI
InChI=1S/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-19(21)17-13-14-18(20)16(2)15-17/h13-15,20H,3-12H2,1-2H3
InChIKey
XGKWVGYPIXDTRK-UHFFFAOYSA-N
Compound name
1-(4-hydroxy-3-methylphenyl)dodecan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

290.22458 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.23186 174.9
[M+Na]+ 313.21380 179.5
[M-H]- 289.21730 176.0
[M+NH4]+ 308.25840 190.2
[M+K]+ 329.18774 175.1
[M+H-H2O]+ 273.22184 168.0
[M+HCOO]- 335.22278 194.2
[M+CH3COO]- 349.23843 205.1
[M+Na-2H]- 311.19925 174.6
[M]+ 290.22403 178.9
[M]- 290.22513 178.9
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