CID 6436442

2-butenedioic acid (2z)-, 2-hydroxybutyl 2-(2-oxo-1-imidazolidinyl)ethyl ester

Structural Information

Molecular Formula
C13H20N2O6
SMILES
CCC(COC(=O)/C=C\C(=O)OCCN1CCNC1=O)O
InChI
InChI=1S/C13H20N2O6/c1-2-10(16)9-21-12(18)4-3-11(17)20-8-7-15-6-5-14-13(15)19/h3-4,10,16H,2,5-9H2,1H3,(H,14,19)/b4-3-
InChIKey
URNIKBZAMSRPMA-ARJAWSKDSA-N
Compound name
4-O-(2-hydroxybutyl) 1-O-[2-(2-oxoimidazolidin-1-yl)ethyl] (Z)-but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.13214 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.13942 169.2
[M+Na]+ 323.12136 172.7
[M-H]- 299.12486 166.3
[M+NH4]+ 318.16596 181.4
[M+K]+ 339.09530 171.1
[M+H-H2O]+ 283.12940 161.8
[M+HCOO]- 345.13034 183.7
[M+CH3COO]- 359.14599 195.4
[M+Na-2H]- 321.10681 166.3
[M]+ 300.13159 169.7
[M]- 300.13269 169.7
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.