CID 580599

17285-16-4

Structural Information

Molecular Formula
C7H7N3O2
SMILES
C1=CC(=O)N(NC1=O)CCC#N
InChI
InChI=1S/C7H7N3O2/c8-4-1-5-10-7(12)3-2-6(11)9-10/h2-3H,1,5H2,(H,9,11)
InChIKey
DFBSPCFOHXHVIB-UHFFFAOYSA-N
Compound name
3-(3,6-dioxo-1H-pyridazin-2-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

165.05383 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.06111 130.3
[M+Na]+ 188.04305 141.4
[M-H]- 164.04655 129.8
[M+NH4]+ 183.08765 145.7
[M+K]+ 204.01699 138.5
[M+H-H2O]+ 148.05109 116.7
[M+HCOO]- 210.05203 148.4
[M+CH3COO]- 224.06768 187.0
[M+Na-2H]- 186.02850 136.9
[M]+ 165.05328 125.3
[M]- 165.05438 125.3
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