CID 30498

21133-90-4

Structural Information

Molecular Formula
C13H20O2
SMILES
CCC(CC(C)(C)O)(C1=CC=CC=C1)O
InChI
InChI=1S/C13H20O2/c1-4-13(15,10-12(2,3)14)11-8-6-5-7-9-11/h5-9,14-15H,4,10H2,1-3H3
InChIKey
PTQRSJSVYDMWEE-UHFFFAOYSA-N
Compound name
2-methyl-4-phenylhexane-2,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.14633 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.15361 149.7
[M+Na]+ 231.13555 155.4
[M-H]- 207.13905 150.3
[M+NH4]+ 226.18015 167.4
[M+K]+ 247.10949 152.6
[M+H-H2O]+ 191.14359 144.9
[M+HCOO]- 253.14453 167.2
[M+CH3COO]- 267.16018 183.0
[M+Na-2H]- 229.12100 156.3
[M]+ 208.14578 149.2
[M]- 208.14688 149.2
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