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

345
Patents

182.03276 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.04004 132.6
[M+Na]+ 205.02198 142.6
[M-H]- 181.02548 134.6
[M+NH4]+ 200.06658 150.7
[M+K]+ 220.99592 141.5
[M+H-H2O]+ 165.03002 120.0
[M+HCOO]- 227.03096 151.3
[M+CH3COO]- 241.04661 190.6
[M+Na-2H]- 203.00743 135.4
[M]+ 182.03221 128.6
[M]- 182.03331 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