CID 2769369

5-amino-3-methyl-1-(2,4,6-trichlorophenyl)-1h-pyrazole-4-carbonitrile

Structural Information

Molecular Formula
C11H7Cl3N4
SMILES
CC1=NN(C(=C1C#N)N)C2=C(C=C(C=C2Cl)Cl)Cl
InChI
InChI=1S/C11H7Cl3N4/c1-5-7(4-15)11(16)18(17-5)10-8(13)2-6(12)3-9(10)14/h2-3H,16H2,1H3
InChIKey
OWQGHRDFFLJOGF-UHFFFAOYSA-N
Compound name
5-amino-3-methyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.97363 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.98091 166.7
[M+Na]+ 322.96285 180.9
[M-H]- 298.96635 168.1
[M+NH4]+ 318.00745 180.6
[M+K]+ 338.93679 172.8
[M+H-H2O]+ 282.97089 153.7
[M+HCOO]- 344.97183 172.3
[M+CH3COO]- 358.98748 176.3
[M+Na-2H]- 320.94830 165.6
[M]+ 299.97308 164.2
[M]- 299.97418 164.2
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

No patent data available for this compound.