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

12
Patents

278.22458 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.23186 171.7
[M+Na]+ 301.21380 176.6
[M-H]- 277.21730 172.0
[M+NH4]+ 296.25840 187.1
[M+K]+ 317.18774 172.9
[M+H-H2O]+ 261.22184 165.6
[M+HCOO]- 323.22278 188.6
[M+CH3COO]- 337.23843 202.5
[M+Na-2H]- 299.19925 169.5
[M]+ 278.22403 173.9
[M]- 278.22513 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

No patent data available for this compound.