CID 470216

2-[4-(2,4-dinitrophenyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine

Structural Information

Molecular Formula
C14H7F3N6O4
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C2=CN(N=C2)C3=NC=CC(=N3)C(F)(F)F
InChI
InChI=1S/C14H7F3N6O4/c15-14(16,17)12-3-4-18-13(20-12)21-7-8(6-19-21)10-2-1-9(22(24)25)5-11(10)23(26)27/h1-7H
InChIKey
ZYQVZHPXWXKRBH-UHFFFAOYSA-N
Compound name
2-[4-(2,4-dinitrophenyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

380.0481 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.05538 176.5
[M+Na]+ 403.03732 183.4
[M-H]- 379.04082 179.1
[M+NH4]+ 398.08192 182.1
[M+K]+ 419.01126 170.1
[M+H-H2O]+ 363.04536 172.0
[M+HCOO]- 425.04630 193.9
[M+CH3COO]- 439.06195 204.8
[M+Na-2H]- 401.02277 186.5
[M]+ 380.04755 169.8
[M]- 380.04865 169.8
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