CID 108515

Citronellyl ethyl oxalate

Structural Information

Molecular Formula
C14H24O4
SMILES
CCOC(=O)C(=O)OCCC(C)CCC=C(C)C
InChI
InChI=1S/C14H24O4/c1-5-17-13(15)14(16)18-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3
InChIKey
VCHQSPDXMJAXJI-UHFFFAOYSA-N
Compound name
2-O-(3,7-dimethyloct-6-enyl) 1-O-ethyl oxalate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

139
Patents

256.16745 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.17473 164.1
[M+Na]+ 279.15667 168.3
[M-H]- 255.16017 163.5
[M+NH4]+ 274.20127 181.2
[M+K]+ 295.13061 168.1
[M+H-H2O]+ 239.16471 158.4
[M+HCOO]- 301.16565 183.0
[M+CH3COO]- 315.18130 197.2
[M+Na-2H]- 277.14212 162.2
[M]+ 256.16690 169.3
[M]- 256.16800 169.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe