CID 506186

2-[4-(4-chloro-2-nitro-phenyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine

Structural Information

Molecular Formula
C14H7ClF3N5O2
SMILES
C1=CC(=C(C=C1Cl)[N+](=O)[O-])C2=CN(N=C2)C3=NC=CC(=N3)C(F)(F)F
InChI
InChI=1S/C14H7ClF3N5O2/c15-9-1-2-10(11(5-9)23(24)25)8-6-20-22(7-8)13-19-4-3-12(21-13)14(16,17)18/h1-7H
InChIKey
UIQSVGIBADLTKJ-UHFFFAOYSA-N
Compound name
2-[4-(4-chloro-2-nitrophenyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

369.02405 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.03133 175.7
[M+Na]+ 392.01327 185.7
[M-H]- 368.01677 177.4
[M+NH4]+ 387.05787 183.9
[M+K]+ 407.98721 174.6
[M+H-H2O]+ 352.02131 167.0
[M+HCOO]- 414.02225 187.9
[M+CH3COO]- 428.03790 206.3
[M+Na-2H]- 389.99872 181.6
[M]+ 369.02350 173.1
[M]- 369.02460 173.1
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.