CID 90458

4-dodecylresorcinol

Structural Information

Molecular Formula
C18H30O2
SMILES
CCCCCCCCCCCCC1=C(C=C(C=C1)O)O
InChI
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15-18(16)20/h13-15,19-20H,2-12H2,1H3
InChIKey
JJWVPHWHEGQZOE-UHFFFAOYSA-N
Compound name
4-dodecylbenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

484
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 171.8
[M+Na]+ 301.21380 176.3
[M-H]- 277.21730 171.5
[M+NH4]+ 296.25840 187.0
[M+K]+ 317.18774 171.4
[M+H-H2O]+ 261.22184 165.1
[M+HCOO]- 323.22278 190.7
[M+CH3COO]- 337.23843 199.5
[M+Na-2H]- 299.19925 172.7
[M]+ 278.22403 174.9
[M]- 278.22513 174.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe