CID 3303913

120068-79-3

Structural Information

Molecular Formula
C11H5Cl2F3N4
SMILES
C1=C(C=C(C(=C1Cl)N2C(=CC(=N2)C#N)N)Cl)C(F)(F)F
InChI
InChI=1S/C11H5Cl2F3N4/c12-7-1-5(11(14,15)16)2-8(13)10(7)20-9(18)3-6(4-17)19-20/h1-3H,18H2
InChIKey
QPZYPAMYHBOUTC-UHFFFAOYSA-N
Compound name
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

484
Patents

319.98434 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.99162 163.4
[M+Na]+ 342.97356 177.0
[M-H]- 318.97706 162.2
[M+NH4]+ 338.01816 176.2
[M+K]+ 358.94750 169.2
[M+H-H2O]+ 302.98160 147.5
[M+HCOO]- 364.98254 170.0
[M+CH3COO]- 378.99819 215.0
[M+Na-2H]- 340.95901 163.5
[M]+ 319.98379 157.1
[M]- 319.98489 157.1
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