CID 110401

Hexadecyl 4-chlorobutyrate

Structural Information

Molecular Formula
C20H39ClO2
SMILES
CCCCCCCCCCCCCCCCOC(=O)CCCCl
InChI
InChI=1S/C20H39ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-20(22)17-16-18-21/h2-19H2,1H3
InChIKey
AIPUZHUOTILFRS-UHFFFAOYSA-N
Compound name
hexadecyl 4-chlorobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.26385 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.27113 193.5
[M+Na]+ 369.25307 195.9
[M-H]- 345.25657 191.2
[M+NH4]+ 364.29767 207.9
[M+K]+ 385.22701 190.5
[M+H-H2O]+ 329.26111 187.2
[M+HCOO]- 391.26205 207.9
[M+CH3COO]- 405.27770 216.0
[M+Na-2H]- 367.23852 191.4
[M]+ 346.26330 203.4
[M]- 346.26440 203.4
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.