CID 119221

9,10-dichlorostearic acid

Structural Information

Molecular Formula
C18H34Cl2O2
SMILES
CCCCCCCCC(C(CCCCCCCC(=O)O)Cl)Cl
InChI
InChI=1S/C18H34Cl2O2/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17H,2-15H2,1H3,(H,21,22)
InChIKey
IOVDLGFDMIRNLE-UHFFFAOYSA-N
Compound name
9,10-dichlorooctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

24
Patents

352.19357 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.20085 188.7
[M+Na]+ 375.18279 191.5
[M-H]- 351.18629 185.2
[M+NH4]+ 370.22739 202.5
[M+K]+ 391.15673 185.0
[M+H-H2O]+ 335.19083 184.3
[M+HCOO]- 397.19177 195.6
[M+CH3COO]- 411.20742 213.8
[M+Na-2H]- 373.16824 184.3
[M]+ 352.19302 195.8
[M]- 352.19412 195.8
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