CID 361465

Nsc624492

Structural Information

Molecular Formula
C15H22O3
SMILES
CC1=CC=C(C=C1)C2(CCC(OO2)C(C)(C)O)C
InChI
InChI=1S/C15H22O3/c1-11-5-7-12(8-6-11)15(4)10-9-13(17-18-15)14(2,3)16/h5-8,13,16H,9-10H2,1-4H3
InChIKey
FCQCSKGBKUYFSW-UHFFFAOYSA-N
Compound name
2-[6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

250.15689 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 157.7
[M+Na]+ 273.14611 163.8
[M-H]- 249.14961 164.2
[M+NH4]+ 268.19071 173.7
[M+K]+ 289.12005 164.0
[M+H-H2O]+ 233.15415 151.9
[M+HCOO]- 295.15509 173.2
[M+CH3COO]- 309.17074 192.1
[M+Na-2H]- 271.13156 164.4
[M]+ 250.15634 157.3
[M]- 250.15744 157.3
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