CID 56557

Lodelaben

Structural Information

Molecular Formula
C25H41ClO3
SMILES
CCCCCCCCCCCCCCCCCC(C1=CC(=C(C=C1)C(=O)O)Cl)O
InChI
InChI=1S/C25H41ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)21-18-19-22(25(28)29)23(26)20-21/h18-20,24,27H,2-17H2,1H3,(H,28,29)
InChIKey
SYCYJNHKNPPDAT-UHFFFAOYSA-N
Compound name
2-chloro-4-(1-hydroxyoctadecyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

246
Patents

424.2744 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.28168 210.6
[M+Na]+ 447.26362 212.5
[M-H]- 423.26712 209.0
[M+NH4]+ 442.30822 220.4
[M+K]+ 463.23756 205.0
[M+H-H2O]+ 407.27166 203.5
[M+HCOO]- 469.27260 221.1
[M+CH3COO]- 483.28825 226.6
[M+Na-2H]- 445.24907 205.1
[M]+ 424.27385 217.8
[M]- 424.27495 217.8
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