CID 9583179

Binucleine 2

Structural Information

Molecular Formula
C13H11ClFN5
SMILES
CN(C)/C=N/C1=C(C=NN1C2=CC(=C(C=C2)F)Cl)C#N
InChI
InChI=1S/C13H11ClFN5/c1-19(2)8-17-13-9(6-16)7-18-20(13)10-3-4-12(15)11(14)5-10/h3-5,7-8H,1-2H3/b17-8+
InChIKey
MNCYLHJHZOUDLB-CAOOACKPSA-N
Compound name
N'-[2-(3-chloro-4-fluorophenyl)-4-cyanopyrazol-3-yl]-N,N-dimethylmethanimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

291.0687 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.07598 164.1
[M+Na]+ 314.05792 175.6
[M-H]- 290.06142 167.9
[M+NH4]+ 309.10252 178.4
[M+K]+ 330.03186 170.2
[M+H-H2O]+ 274.06596 147.3
[M+HCOO]- 336.06690 181.2
[M+CH3COO]- 350.08255 219.8
[M+Na-2H]- 312.04337 165.9
[M]+ 291.06815 161.8
[M]- 291.06925 161.8
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

No patent data available for this compound.