CID 113733

63716-04-1

Structural Information

Molecular Formula
C13H26O4
SMILES
CCCCOCC(COCCCC)OC(=O)C
InChI
InChI=1S/C13H26O4/c1-4-6-8-15-10-13(17-12(3)14)11-16-9-7-5-2/h13H,4-11H2,1-3H3
InChIKey
WAUDIBKITGHWMS-UHFFFAOYSA-N
Compound name
1,3-dibutoxypropan-2-yl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

246.1831 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.190376 162.4
[M+Na]+ 269.172318 166.5
[M-H]- 245.175824 161.5
[M+NH4]+ 264.216923 179.8
[M+K]+ 285.146258 166.7
[M+H-H2O]+ 229.180360 156.2
[M+HCOO]- 291.181301 183.1
[M+CH3COO]- 305.196951 196.2
[M+Na-2H]- 267.157766 163.2
[M]+ 246.18255142 170.1
[M]- 246.18364858 170.1
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

patents stripe