CID 503627

Chembl20633

Structural Information

Molecular Formula

C₁₂H₁₀N₆O₄

SMILES

C1=C(C=C(C=C1CN=[N+]=[N-])C(=O)CC(=O)C(=O)O)CN=[N+]=[N-]

InChI

InChI=1S/C12H10N6O4/c13-17-15-5-7-1-8(6-16-18-14)3-9(2-7)10(19)4-11(20)12(21)22/h1-3H,4-6H2,(H,21,22)

InChIKey

VURPFYWRYMZSHL-UHFFFAOYSA-N

Compound name

4-[3,5-bis(azidomethyl)phenyl]-2,4-dioxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 302.07635 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	303.08363	164.7
[M+Na]+	325.06557	168.2
[M-H]-	301.06907	171.4
[M+NH4]+	320.11017	223.5
[M+K]+	341.03951	158.0
[M+H-H2O]+	285.07361	164.4
[M+HCOO]-	347.07455	234.5
[M+CH3COO]-	361.09020	207.2
[M+Na-2H]-	323.05102	173.2
[M]+	302.07580	161.1
[M]-	302.07690	161.1

Literature stripe

literature stripe

Patent stripe

patents stripe