CID 3018901

80025-46-3

Structural Information

Molecular Formula
C10H5Cl3N4
SMILES
C1=CC(=C(C(=C1N2C(=C(C=N2)C#N)N)Cl)Cl)Cl
InChI
InChI=1S/C10H5Cl3N4/c11-6-1-2-7(9(13)8(6)12)17-10(15)5(3-14)4-16-17/h1-2,4H,15H2
InChIKey
DBFMKRVPJIOMHQ-UHFFFAOYSA-N
Compound name
5-amino-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

285.95798 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.965256 162.6
[M+Na]+ 308.947198 176.5
[M-H]- 284.950704 163.8
[M+NH4]+ 303.991803 176.7
[M+K]+ 324.921138 168.4
[M+H-H2O]+ 268.955240 149.4
[M+HCOO]- 330.956181 168.5
[M+CH3COO]- 344.971831 172.3
[M+Na-2H]- 306.932646 162.6
[M]+ 285.95743142 159.4
[M]- 285.95852858 159.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe