CID 28218

4,6-di(hexan-2-yl)benzene-1,3-diol

Structural Information

Molecular Formula
C18H30O2
SMILES
CCCCC(C)C1=CC(=C(C=C1O)O)C(C)CCCC
InChI
InChI=1S/C18H30O2/c1-5-7-9-13(3)15-11-16(14(4)10-8-6-2)18(20)12-17(15)19/h11-14,19-20H,5-10H2,1-4H3
InChIKey
PJKFUVDARBUTMP-UHFFFAOYSA-N
Compound name
4,6-di(hexan-2-yl)benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

278.22458 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.231856 171.7
[M+Na]+ 301.213798 176.6
[M-H]- 277.217304 172.0
[M+NH4]+ 296.258403 187.1
[M+K]+ 317.187738 172.9
[M+H-H2O]+ 261.221840 165.6
[M+HCOO]- 323.222781 188.6
[M+CH3COO]- 337.238431 202.5
[M+Na-2H]- 299.199246 169.5
[M]+ 278.22403142 173.9
[M]- 278.22512858 173.9
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