CID 6436501

2-butenedioic acid (2z)-, mono[2-[(1-oxo-2-propenyl)oxy]ethyl] ester

Structural Information

Molecular Formula
C9H10O6
SMILES
C=CC(=O)OCCOC(=O)/C=C\C(=O)O
InChI
InChI=1S/C9H10O6/c1-2-8(12)14-5-6-15-9(13)4-3-7(10)11/h2-4H,1,5-6H2,(H,10,11)/b4-3-
InChIKey
ROZDMUUELHCVQC-ARJAWSKDSA-N
Compound name
(Z)-4-oxo-4-(2-prop-2-enoyloxyethoxy)but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

949
Patents

214.04774 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.055016 142.9
[M+Na]+ 237.036958 149.2
[M-H]- 213.040464 141.6
[M+NH4]+ 232.081563 160.5
[M+K]+ 253.010898 148.7
[M+H-H2O]+ 197.045000 137.8
[M+HCOO]- 259.045941 163.8
[M+CH3COO]- 273.061591 181.9
[M+Na-2H]- 235.022406 144.6
[M]+ 214.04719142 146.5
[M]- 214.04828858 146.5
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