CID 3005912

171742-31-7

Structural Information

Molecular Formula
C10H7FN4
SMILES
C1=CC(=CC=C1C2=C(C(=NN2)N)C#N)F
InChI
InChI=1S/C10H7FN4/c11-7-3-1-6(2-4-7)9-8(5-12)10(13)15-14-9/h1-4H,(H3,13,14,15)
InChIKey
NYXNSDFEKUJPAL-UHFFFAOYSA-N
Compound name
3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

202.06548 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.07276 142.1
[M+Na]+ 225.05470 153.2
[M-H]- 201.05820 142.5
[M+NH4]+ 220.09930 157.1
[M+K]+ 241.02864 147.6
[M+H-H2O]+ 185.06274 126.6
[M+HCOO]- 247.06368 159.9
[M+CH3COO]- 261.07933 152.7
[M+Na-2H]- 223.04015 145.4
[M]+ 202.06493 133.0
[M]- 202.06603 133.0
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