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]+ 249.050596 158.5
[M+Na]+ 271.032538 166.1
[M-H]- 247.036044 161.4
[M+NH4]+ 266.077143 172.5
[M+K]+ 287.006478 161.2
[M+H-H2O]+ 231.040580 149.5
[M+HCOO]- 293.041521 177.7
[M+CH3COO]- 307.057171 198.5
[M+Na-2H]- 269.017986 161.3
[M]+ 248.04277142 153.6
[M]- 248.04386858 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.