CID 91724604

Cthulqcrnlwobt-uhfffaoysa-n

Structural Information

Molecular Formula
C22H33ClO4
SMILES
CCCCOC(=O)C1=CC(=CC=C1)C(=O)OCCCCCCCCCCCl
InChI
InChI=1S/C22H33ClO4/c1-2-3-16-26-21(24)19-13-12-14-20(18-19)22(25)27-17-11-9-7-5-4-6-8-10-15-23/h12-14,18H,2-11,15-17H2,1H3
InChIKey
CTHULQCRNLWOBT-UHFFFAOYSA-N
Compound name
1-O-butyl 3-O-(10-chlorodecyl) benzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.20673 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.214006 199.4
[M+Na]+ 419.195948 203.0
[M-H]- 395.199454 201.0
[M+NH4]+ 414.240553 211.5
[M+K]+ 435.169888 197.8
[M+H-H2O]+ 379.203990 191.9
[M+HCOO]- 441.204931 214.5
[M+CH3COO]- 455.220581 221.5
[M+Na-2H]- 417.181396 197.2
[M]+ 396.20618142 209.5
[M]- 396.20727858 209.5
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.