CID 14334932

1,2-dibutyl citrate

Structural Information

Molecular Formula
C14H24O7
SMILES
CCCCOC(=O)CC(CC(=O)O)(C(=O)OCCCC)O
InChI
InChI=1S/C14H24O7/c1-3-5-7-20-12(17)10-14(19,9-11(15)16)13(18)21-8-6-4-2/h19H,3-10H2,1-2H3,(H,15,16)
InChIKey
WBKYGCZSBGEBFP-UHFFFAOYSA-N
Compound name
5-butoxy-3-butoxycarbonyl-3-hydroxy-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

237
Patents

304.1522 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.15948 170.8
[M+Na]+ 327.14142 174.2
[M-H]- 303.14492 167.2
[M+NH4]+ 322.18602 184.1
[M+K]+ 343.11536 174.0
[M+H-H2O]+ 287.14946 165.3
[M+HCOO]- 349.15040 186.8
[M+CH3COO]- 363.16605 199.2
[M+Na-2H]- 325.12687 170.5
[M]+ 304.15165 176.9
[M]- 304.15275 176.9
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

No patent data available for this compound.