CID 68146

3-pentadecylphenol

Structural Information

Molecular Formula
C21H36O
SMILES
CCCCCCCCCCCCCCCC1=CC(=CC=C1)O
InChI
InChI=1S/C21H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h15,17-19,22H,2-14,16H2,1H3
InChIKey
PTFIPECGHSYQNR-UHFFFAOYSA-N
Compound name
3-pentadecylphenol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

18
References

12657
Patents

304.2766 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.28388 182.2
[M+Na]+ 327.26582 184.9
[M-H]- 303.26932 182.3
[M+NH4]+ 322.31042 196.7
[M+K]+ 343.23976 179.6
[M+H-H2O]+ 287.27386 174.6
[M+HCOO]- 349.27480 201.4
[M+CH3COO]- 363.29045 208.0
[M+Na-2H]- 325.25127 182.6
[M]+ 304.27605 186.4
[M]- 304.27715 186.4
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