CID 5271569

Dibutyl maleate

Structural Information

Molecular Formula
C12H20O4
SMILES
CCCCOC(=O)/C=C\C(=O)OCCCC
InChI
InChI=1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3/b8-7-
InChIKey
JBSLOWBPDRZSMB-FPLPWBNLSA-N
Compound name
dibutyl (Z)-but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

18
References

52710
Patents

228.13615 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.143426 154.6
[M+Na]+ 251.125368 160.0
[M-H]- 227.128874 154.1
[M+NH4]+ 246.169973 172.8
[M+K]+ 267.099308 159.2
[M+H-H2O]+ 211.133410 149.0
[M+HCOO]- 273.134351 176.1
[M+CH3COO]- 287.150001 190.1
[M+Na-2H]- 249.110816 156.2
[M]+ 228.13560142 160.4
[M]- 228.13669858 160.4
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