CID 103035

9,10-dichloro-12-hydroxyoctadecanoic acid

Structural Information

Molecular Formula
C18H34Cl2O3
SMILES
CCCCCCC(CC(C(CCCCCCCC(=O)O)Cl)Cl)O
InChI
InChI=1S/C18H34Cl2O3/c1-2-3-4-8-11-15(21)14-17(20)16(19)12-9-6-5-7-10-13-18(22)23/h15-17,21H,2-14H2,1H3,(H,22,23)
InChIKey
AODBHFIRNOOMDL-UHFFFAOYSA-N
Compound name
9,10-dichloro-12-hydroxyoctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.1885 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.19578 190.4
[M+Na]+ 391.17772 192.5
[M-H]- 367.18122 185.7
[M+NH4]+ 386.22232 202.8
[M+K]+ 407.15166 186.3
[M+H-H2O]+ 351.18576 186.4
[M+HCOO]- 413.18670 195.3
[M+CH3COO]- 427.20235 213.9
[M+Na-2H]- 389.16317 184.6
[M]+ 368.18795 196.5
[M]- 368.18905 196.5
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.