CID 113733

1,3-dibutoxy-2-propanol acetate

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

0
Patents

246.1831 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.19038 162.4
[M+Na]+ 269.17232 166.5
[M-H]- 245.17582 161.5
[M+NH4]+ 264.21692 179.8
[M+K]+ 285.14626 166.7
[M+H-H2O]+ 229.18036 156.2
[M+HCOO]- 291.18130 183.1
[M+CH3COO]- 305.19695 196.2
[M+Na-2H]- 267.15777 163.2
[M]+ 246.18255 170.1
[M]- 246.18365 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