CID 2800319

220088-42-6

Structural Information

Molecular Formula
C13H11ClFN5
SMILES
CN(C)C=NC1=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
InChIKey
MNCYLHJHZOUDLB-UHFFFAOYSA-N
Compound name
N'-[1-(3-chloro-4-fluorophenyl)-4-cyanopyrazol-5-yl]-N,N-dimethylmethanimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

300
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

patents stripe