CID 70232

4,4'-oxydibutyl diacetate

Structural Information

Molecular Formula
C12H22O5
SMILES
CC(=O)OCCCCOCCCCOC(=O)C
InChI
InChI=1S/C12H22O5/c1-11(13)16-9-5-3-7-15-8-4-6-10-17-12(2)14/h3-10H2,1-2H3
InChIKey
BEGLYILTWSHMBV-UHFFFAOYSA-N
Compound name
4-(4-acetyloxybutoxy)butyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

246.14673 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.154006 158.6
[M+Na]+ 269.135948 163.5
[M-H]- 245.139454 158.0
[M+NH4]+ 264.180553 176.0
[M+K]+ 285.109888 163.9
[M+H-H2O]+ 229.143990 152.6
[M+HCOO]- 291.144931 180.1
[M+CH3COO]- 305.160581 193.7
[M+Na-2H]- 267.121396 160.2
[M]+ 246.14618142 166.7
[M]- 246.14727858 166.7
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