CID 4095443

2-(hexadecyloxy)benzoic acid

Structural Information

Molecular Formula
C23H38O3
SMILES
CCCCCCCCCCCCCCCCOC1=CC=CC=C1C(=O)O
InChI
InChI=1S/C23H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-26-22-19-16-15-18-21(22)23(24)25/h15-16,18-19H,2-14,17,20H2,1H3,(H,24,25)
InChIKey
ZSTXTALVALLOGG-UHFFFAOYSA-N
Compound name
2-hexadecoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

273
Patents

362.2821 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.28938 196.7
[M+Na]+ 385.27132 198.4
[M-H]- 361.27482 196.5
[M+NH4]+ 380.31592 208.5
[M+K]+ 401.24526 193.6
[M+H-H2O]+ 345.27936 188.3
[M+HCOO]- 407.28030 214.8
[M+CH3COO]- 421.29595 217.7
[M+Na-2H]- 383.25677 194.9
[M]+ 362.28155 203.1
[M]- 362.28265 203.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.