CID 3023676

Bis(3,7-dimethyloctyl) oxalate

Structural Information

Molecular Formula
C22H42O4
SMILES
CC(C)CCCC(C)CCOC(=O)C(=O)OCCC(C)CCCC(C)C
InChI
InChI=1S/C22H42O4/c1-17(2)9-7-11-19(5)13-15-25-21(23)22(24)26-16-14-20(6)12-8-10-18(3)4/h17-20H,7-16H2,1-6H3
InChIKey
JOXPDGWFATYEII-UHFFFAOYSA-N
Compound name
bis(3,7-dimethyloctyl) oxalate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.30832 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.315596 202.3
[M+Na]+ 393.297538 202.5
[M-H]- 369.301044 200.2
[M+NH4]+ 388.342143 212.0
[M+K]+ 409.271478 201.9
[M+H-H2O]+ 353.305580 195.4
[M+HCOO]- 415.306521 205.5
[M+CH3COO]- 429.322171 223.9
[M+Na-2H]- 391.282986 193.7
[M]+ 370.30777142 210.1
[M]- 370.30886858 210.1
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.