CID 6913395

Sec-butyl maleate

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

197
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.