CID 6436885

Monoisobutyl maleate

Structural Information

Molecular Formula
C8H12O4
SMILES
CC(C)COC(=O)/C=C\C(=O)O
InChI
InChI=1S/C8H12O4/c1-6(2)5-12-8(11)4-3-7(9)10/h3-4,6H,5H2,1-2H3,(H,9,10)/b4-3-
InChIKey
UKXDHEBARGMWMO-ARJAWSKDSA-N
Compound name
(Z)-4-(2-methylpropoxy)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

759
Patents

172.07356 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 136.6
[M+Na]+ 195.06278 142.9
[M-H]- 171.06628 135.5
[M+NH4]+ 190.10738 156.2
[M+K]+ 211.03672 142.8
[M+H-H2O]+ 155.07082 132.0
[M+HCOO]- 217.07176 157.0
[M+CH3COO]- 231.08741 177.0
[M+Na-2H]- 193.04823 138.5
[M]+ 172.07301 138.4
[M]- 172.07411 138.4
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