CID 100645

40380-36-7

Structural Information

Molecular Formula
C7H7N3O
SMILES
CC1=C(C(=O)NN=C1C)C#N
InChI
InChI=1S/C7H7N3O/c1-4-5(2)9-10-7(11)6(4)3-8/h1-2H3,(H,10,11)
InChIKey
WNSUWBPFLAQCMF-UHFFFAOYSA-N
Compound name
3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

149.05891 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.066186 127.5
[M+Na]+ 172.048128 139.4
[M-H]- 148.051634 127.5
[M+NH4]+ 167.092733 144.0
[M+K]+ 188.022068 136.7
[M+H-H2O]+ 132.056170 114.5
[M+HCOO]- 194.057111 145.3
[M+CH3COO]- 208.072761 186.9
[M+Na-2H]- 170.033576 133.6
[M]+ 149.05836142 122.3
[M]- 149.05945858 122.3
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