CID 609671

Dimethyl (4-nitrobenzylidene)malonate

Structural Information

Molecular Formula
C12H11NO6
SMILES
COC(=O)C(=CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C12H11NO6/c1-18-11(14)10(12(15)19-2)7-8-3-5-9(6-4-8)13(16)17/h3-7H,1-2H3
InChIKey
WKQDFBKYIAEZEP-UHFFFAOYSA-N
Compound name
dimethyl 2-[(4-nitrophenyl)methylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

69
Patents

265.05862 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.065896 155.6
[M+Na]+ 288.047838 161.4
[M-H]- 264.051344 159.2
[M+NH4]+ 283.092443 170.9
[M+K]+ 304.021778 156.9
[M+H-H2O]+ 248.055880 153.7
[M+HCOO]- 310.056821 178.9
[M+CH3COO]- 324.072471 188.3
[M+Na-2H]- 286.033286 159.3
[M]+ 265.05807142 157.2
[M]- 265.05916858 157.2
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