CID 18183002

79053-92-2

Structural Information

Molecular Formula
C13H26O4
SMILES
CCCC1(OOC(CCC(OO1)(C)C)(C)C)C
InChI
InChI=1S/C13H26O4/c1-7-8-13(6)16-14-11(2,3)9-10-12(4,5)15-17-13/h7-10H2,1-6H3
InChIKey
VOUZDAIELOXBAJ-UHFFFAOYSA-N
Compound name
3,6,6,9,9-pentamethyl-3-propyl-1,2,4,5-tetraoxonane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

29
Patents

246.1831 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.190376 202.2
[M+Na]+ 269.172318 205.5
[M-H]- 245.175824 202.8
[M+NH4]+ 264.216923 202.9
[M+K]+ 285.146258 202.9
[M+H-H2O]+ 229.180360 194.9
[M+HCOO]- 291.181301 203.4
[M+CH3COO]- 305.196951 203.8
[M+Na-2H]- 267.157766 204.3
[M]+ 246.18255142 203.0
[M]- 246.18364858 203.0
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