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

literature stripe

Patent stripe

patents stripe