CID 382878

Nsc670717

Structural Information

Molecular Formula
C12H12N4O2
SMILES
CC(=O)C(C(=O)C)N=NC1=NC2=CC=CC=C2N1
InChI
InChI=1S/C12H12N4O2/c1-7(17)11(8(2)18)15-16-12-13-9-5-3-4-6-10(9)14-12/h3-6,11H,1-2H3,(H,13,14)
InChIKey
UNOMPKMTTQRJQF-UHFFFAOYSA-N
Compound name
3-(1H-benzimidazol-2-yldiazenyl)pentane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.09602 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.10330 152.8
[M+Na]+ 267.08524 160.7
[M-H]- 243.08874 156.7
[M+NH4]+ 262.12984 170.2
[M+K]+ 283.05918 158.7
[M+H-H2O]+ 227.09328 144.5
[M+HCOO]- 289.09422 177.5
[M+CH3COO]- 303.10987 199.9
[M+Na-2H]- 265.07069 158.4
[M]+ 244.09547 155.5
[M]- 244.09657 155.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.