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
2
Annotation Hits

0
References

238
Patents

304.1522 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.159476 170.8
[M+Na]+ 327.141418 174.2
[M-H]- 303.144924 167.2
[M+NH4]+ 322.186023 184.1
[M+K]+ 343.115358 174.0
[M+H-H2O]+ 287.149460 165.3
[M+HCOO]- 349.150401 186.8
[M+CH3COO]- 363.166051 199.2
[M+Na-2H]- 325.126866 170.5
[M]+ 304.15165142 176.9
[M]- 304.15274858 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

literature stripe

Patent stripe

patents stripe