CID 53415896

2,5-dioxopyrrolidin-1-yl 2-cyanoacetate

Structural Information

Molecular Formula
C7H6N2O4
SMILES
C1CC(=O)N(C1=O)OC(=O)CC#N
InChI
InChI=1S/C7H6N2O4/c8-4-3-7(12)13-9-5(10)1-2-6(9)11/h1-3H2
InChIKey
OZLIBRFWDOSHRS-UHFFFAOYSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 2-cyanoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

359
Patents

182.03276 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.040036 132.6
[M+Na]+ 205.021978 142.6
[M-H]- 181.025484 134.6
[M+NH4]+ 200.066583 150.7
[M+K]+ 220.995918 141.5
[M+H-H2O]+ 165.030020 120.0
[M+HCOO]- 227.030961 151.3
[M+CH3COO]- 241.046611 190.6
[M+Na-2H]- 203.007426 135.4
[M]+ 182.03221142 128.6
[M]- 182.03330858 128.6
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

patents stripe