CID 43118997

Methyl 4-(4-cyanophenyl)-2,4-dioxobutanoate

Structural Information

Molecular Formula
C12H9NO4
SMILES
COC(=O)C(=O)CC(=O)C1=CC=C(C=C1)C#N
InChI
InChI=1S/C12H9NO4/c1-17-12(16)11(15)6-10(14)9-4-2-8(7-13)3-5-9/h2-5H,6H2,1H3
InChIKey
JZVZUZGNSNDDQQ-UHFFFAOYSA-N
Compound name
methyl 4-(4-cyanophenyl)-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

231.05316 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.060436 151.4
[M+Na]+ 254.042378 160.4
[M-H]- 230.045884 154.6
[M+NH4]+ 249.086983 167.1
[M+K]+ 270.016318 158.4
[M+H-H2O]+ 214.050420 138.6
[M+HCOO]- 276.051361 170.0
[M+CH3COO]- 290.067011 201.5
[M+Na-2H]- 252.027826 153.3
[M]+ 231.05261142 148.9
[M]- 231.05370858 148.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe