CID 3019682

3-methyl-3-phenylpentane-1,5-diol

Structural Information

Molecular Formula
C12H18O2
SMILES
CC(CCO)(CCO)C1=CC=CC=C1
InChI
InChI=1S/C12H18O2/c1-12(7-9-13,8-10-14)11-5-3-2-4-6-11/h2-6,13-14H,7-10H2,1H3
InChIKey
QIGUSNIFPVCARD-UHFFFAOYSA-N
Compound name
3-methyl-3-phenylpentane-1,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

194.13068 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.137956 145.6
[M+Na]+ 217.119898 151.3
[M-H]- 193.123404 146.1
[M+NH4]+ 212.164503 163.8
[M+K]+ 233.093838 148.3
[M+H-H2O]+ 177.127940 140.4
[M+HCOO]- 239.128881 165.1
[M+CH3COO]- 253.144531 179.5
[M+Na-2H]- 215.105346 151.9
[M]+ 194.13013142 145.3
[M]- 194.13122858 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

No literature data available for this compound.

Patent stripe

patents stripe