CID 44630004

1,3-bis(3-hydroxy-3-pentyl)benzene

Structural Information

Molecular Formula
C16H26O2
SMILES
CCC(CC)(C1=CC(=CC=C1)C(CC)(CC)O)O
InChI
InChI=1S/C16H26O2/c1-5-15(17,6-2)13-10-9-11-14(12-13)16(18,7-3)8-4/h9-12,17-18H,5-8H2,1-4H3
InChIKey
DBVBDLSFXMYKIU-UHFFFAOYSA-N
Compound name
3-[3-(3-hydroxypentan-3-yl)phenyl]pentan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

250.19328 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.20056 162.8
[M+Na]+ 273.18250 168.1
[M-H]- 249.18600 163.3
[M+NH4]+ 268.22710 179.1
[M+K]+ 289.15644 164.7
[M+H-H2O]+ 233.19054 157.7
[M+HCOO]- 295.19148 179.3
[M+CH3COO]- 309.20713 193.3
[M+Na-2H]- 271.16795 167.2
[M]+ 250.19273 163.8
[M]- 250.19383 163.8
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