CID 68118

3-pentadecylcatechol

Structural Information

Molecular Formula
C21H36O2
SMILES
CCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)O
InChI
InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h15,17-18,22-23H,2-14,16H2,1H3
InChIKey
DQTMTQZSOJMZSF-UHFFFAOYSA-N
Compound name
3-pentadecylbenzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

26
References

5570
Patents

320.27155 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.27883 185.2
[M+Na]+ 343.26077 188.4
[M-H]- 319.26427 184.3
[M+NH4]+ 338.30537 198.7
[M+K]+ 359.23471 182.8
[M+H-H2O]+ 303.26881 177.9
[M+HCOO]- 365.26975 203.1
[M+CH3COO]- 379.28540 208.5
[M+Na-2H]- 341.24622 184.6
[M]+ 320.27100 189.4
[M]- 320.27210 189.4
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