CID 313882

3-heptadecylphenol

Structural Information

Molecular Formula
C23H40O
SMILES
CCCCCCCCCCCCCCCCCC1=CC(=CC=C1)O
InChI
InChI=1S/C23H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-19-17-20-23(24)21-22/h17,19-21,24H,2-16,18H2,1H3
InChIKey
UFAKFKCECWXXFP-UHFFFAOYSA-N
Compound name
3-heptadecylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

332.30792 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.31520 191.1
[M+Na]+ 355.29714 193.0
[M-H]- 331.30064 190.8
[M+NH4]+ 350.34174 204.5
[M+K]+ 371.27108 187.1
[M+H-H2O]+ 315.30518 183.1
[M+HCOO]- 377.30612 209.6
[M+CH3COO]- 391.32177 213.9
[M+Na-2H]- 353.28259 190.5
[M]+ 332.30737 196.0
[M]- 332.30847 196.0
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