CID 93161

Methyl 9,10-dichlorooctadecanoate

Structural Information

Molecular Formula
C19H36Cl2O2
SMILES
CCCCCCCCC(C(CCCCCCCC(=O)OC)Cl)Cl
InChI
InChI=1S/C19H36Cl2O2/c1-3-4-5-6-8-11-14-17(20)18(21)15-12-9-7-10-13-16-19(22)23-2/h17-18H,3-16H2,1-2H3
InChIKey
KYPMPURXQCFWCJ-UHFFFAOYSA-N
Compound name
methyl 9,10-dichlorooctadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

366.20923 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.21651 193.5
[M+Na]+ 389.19845 196.5
[M-H]- 365.20195 191.2
[M+NH4]+ 384.24305 207.6
[M+K]+ 405.17239 190.5
[M+H-H2O]+ 349.20649 188.6
[M+HCOO]- 411.20743 201.6
[M+CH3COO]- 425.22308 218.5
[M+Na-2H]- 387.18390 189.1
[M]+ 366.20868 202.8
[M]- 366.20978 202.8
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