CID 105416

Methyl (p-nitrobenzoyl)cyanoacetate

Structural Information

Molecular Formula
C11H8N2O5
SMILES
COC(=O)C(C#N)C(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C11H8N2O5/c1-18-11(15)9(6-12)10(14)7-2-4-8(5-3-7)13(16)17/h2-5,9H,1H3
InChIKey
CBXGHITXZFSCRO-UHFFFAOYSA-N
Compound name
methyl 2-cyano-3-(4-nitrophenyl)-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.04332 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.05060 158.5
[M+Na]+ 271.03254 166.1
[M-H]- 247.03604 161.4
[M+NH4]+ 266.07714 172.5
[M+K]+ 287.00648 161.2
[M+H-H2O]+ 231.04058 149.5
[M+HCOO]- 293.04152 177.7
[M+CH3COO]- 307.05717 198.5
[M+Na-2H]- 269.01799 161.3
[M]+ 248.04277 153.6
[M]- 248.04387 153.6
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

No patent data available for this compound.