CID 503631

4-(3-azidomethyl-phenyl)-2,4-dioxo-butyric acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

5
References

3
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

patents stripe