CID 382876

Nsc670712

Structural Information

Molecular Formula
C12H11ClN4O2
SMILES
CC(=O)C(C(=O)C)N=NC1=NC2=C(N1)C=C(C=C2)Cl
InChI
InChI=1S/C12H11ClN4O2/c1-6(18)11(7(2)19)16-17-12-14-9-4-3-8(13)5-10(9)15-12/h3-5,11H,1-2H3,(H,14,15)
InChIKey
DSNVTTFIOLDHEY-UHFFFAOYSA-N
Compound name
3-[(6-chloro-1H-benzimidazol-2-yl)diazenyl]pentane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.05707 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.06435 159.9
[M+Na]+ 301.04629 169.4
[M-H]- 277.04979 163.9
[M+NH4]+ 296.09089 177.1
[M+K]+ 317.02023 165.6
[M+H-H2O]+ 261.05433 152.4
[M+HCOO]- 323.05527 179.9
[M+CH3COO]- 337.07092 204.7
[M+Na-2H]- 299.03174 164.2
[M]+ 278.05652 165.0
[M]- 278.05762 165.0
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.