CID 119222

3-heptadecylcatechol

Structural Information

Molecular Formula
C23H40O2
SMILES
CCCCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)O
InChI
InChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h17,19-20,24-25H,2-16,18H2,1H3
InChIKey
DXRKLUVKXMAMOV-UHFFFAOYSA-N
Compound name
3-heptadecylbenzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

861
Patents

348.30283 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.31011 193.9
[M+Na]+ 371.29205 203.7
[M+NH4]+ 366.33665 199.9
[M+K]+ 387.26599 194.3
[M-H]- 347.29555 194.8
[M+Na-2H]- 369.27750 196.4
[M]+ 348.30228 195.4
[M]- 348.30338 195.4
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