CID 108514

3,7-dimethyloctyl ethyl oxalate

Structural Information

Molecular Formula
C14H26O4
SMILES
CCOC(=O)C(=O)OCCC(C)CCCC(C)C
InChI
InChI=1S/C14H26O4/c1-5-17-13(15)14(16)18-10-9-12(4)8-6-7-11(2)3/h11-12H,5-10H2,1-4H3
InChIKey
CKMYZVFRXOQCPF-UHFFFAOYSA-N
Compound name
2-O-(3,7-dimethyloctyl) 1-O-ethyl oxalate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

258.1831 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.190376 165.8
[M+Na]+ 281.172318 169.6
[M-H]- 257.175824 165.1
[M+NH4]+ 276.216923 182.7
[M+K]+ 297.146258 170.0
[M+H-H2O]+ 241.180360 159.9
[M+HCOO]- 303.181301 184.5
[M+CH3COO]- 317.196951 198.7
[M+Na-2H]- 279.157766 163.8
[M]+ 258.18255142 171.8
[M]- 258.18364858 171.8
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