CID 734496

5-amino-1-(3-chlorophenyl)-1h-pyrazole-4-carbonitrile

Structural Information

Molecular Formula
C10H7ClN4
SMILES
C1=CC(=CC(=C1)Cl)N2C(=C(C=N2)C#N)N
InChI
InChI=1S/C10H7ClN4/c11-8-2-1-3-9(4-8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2
InChIKey
VRKRSWGTAMOYEV-UHFFFAOYSA-N
Compound name
5-amino-1-(3-chlorophenyl)pyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

14
Patents

218.03592 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.04320 147.9
[M+Na]+ 241.02514 160.2
[M-H]- 217.02864 150.4
[M+NH4]+ 236.06974 163.8
[M+K]+ 256.99908 153.9
[M+H-H2O]+ 201.03318 133.3
[M+HCOO]- 263.03412 163.6
[M+CH3COO]- 277.04977 159.1
[M+Na-2H]- 239.01059 151.3
[M]+ 218.03537 143.1
[M]- 218.03647 143.1
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