CID 5356726

Monobutyl maleate

Structural Information

Molecular Formula
C8H12O4
SMILES
CCCCOC(=O)/C=C\C(=O)O
InChI
InChI=1S/C8H12O4/c1-2-3-6-12-8(11)5-4-7(9)10/h4-5H,2-3,6H2,1H3,(H,9,10)/b5-4-
InChIKey
UTOVMEACOLCUCK-PLNGDYQASA-N
Compound name
(Z)-4-butoxy-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

2
References

34740
Patents

172.07356 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.080836 136.7
[M+Na]+ 195.062778 143.2
[M-H]- 171.066284 135.4
[M+NH4]+ 190.107383 156.2
[M+K]+ 211.036718 142.5
[M+H-H2O]+ 155.070820 131.9
[M+HCOO]- 217.071761 157.9
[M+CH3COO]- 231.087411 176.1
[M+Na-2H]- 193.048226 139.8
[M]+ 172.07301142 139.1
[M]- 172.07410858 139.1
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