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

297
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

literature stripe

Patent stripe

patents stripe