CID 503632

Chembl20586

Structural Information

Molecular Formula
C11H9N3O4
SMILES
C1=CC(=CC=C1CN=[N+]=[N-])C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C11H9N3O4/c12-14-13-6-7-1-3-8(4-2-7)9(15)5-10(16)11(17)18/h1-4H,5-6H2,(H,17,18)
InChIKey
IOXSZYRLWBCYKV-UHFFFAOYSA-N
Compound name
4-[4-(azidomethyl)phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

247.05931 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.06659 151.1
[M+Na]+ 270.04853 156.3
[M-H]- 246.05203 155.9
[M+NH4]+ 265.09313 167.0
[M+K]+ 286.02247 150.5
[M+H-H2O]+ 230.05657 148.3
[M+HCOO]- 292.05751 178.7
[M+CH3COO]- 306.07316 193.2
[M+Na-2H]- 268.03398 157.3
[M]+ 247.05876 149.6
[M]- 247.05986 149.6
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

No patent data available for this compound.