CID 117322

Methyl pentachlorostearate

Structural Information

Molecular Formula
C19H33Cl5O2
SMILES
COC(=O)C(CCC(CCCCCC(CCC(CCCCCl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C19H33Cl5O2/c1-26-19(25)18(24)13-12-17(23)8-4-2-3-7-15(21)10-11-16(22)9-5-6-14-20/h15-18H,2-14H2,1H3
InChIKey
PRZYKDRCYOLTQA-UHFFFAOYSA-N
Compound name
methyl 2,5,11,14,18-pentachlorooctadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

140
Patents

468.09232 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.09960 202.7
[M+Na]+ 491.08154 204.5
[M-H]- 467.08504 197.0
[M+NH4]+ 486.12614 211.9
[M+K]+ 507.05548 198.0
[M+H-H2O]+ 451.08958 200.2
[M+HCOO]- 513.09052 193.9
[M+CH3COO]- 527.10617 232.8
[M+Na-2H]- 489.06699 193.6
[M]+ 468.09177 207.6
[M]- 468.09287 207.6
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

patents stripe