CID 5274980

2-[4-(2,5-dinitrophenyl)pyrazolidin-1-yl]-4-(trifluoromethyl)pyrimidine

Structural Information

Molecular Formula
C14H11F3N6O4
SMILES
C1C(CN(N1)C2=NC=CC(=N2)C(F)(F)F)C3=C(C=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H11F3N6O4/c15-14(16,17)12-3-4-18-13(20-12)21-7-8(6-19-21)10-5-9(22(24)25)1-2-11(10)23(26)27/h1-5,8,19H,6-7H2
InChIKey
CNYYRSSHWVIIRJ-UHFFFAOYSA-N
Compound name
2-[4-(2,5-dinitrophenyl)pyrazolidin-1-yl]-4-(trifluoromethyl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.07938 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.08666 177.5
[M+Na]+ 407.06860 182.2
[M-H]- 383.07210 178.1
[M+NH4]+ 402.11320 182.3
[M+K]+ 423.04254 168.6
[M+H-H2O]+ 367.07664 173.4
[M+HCOO]- 429.07758 191.0
[M+CH3COO]- 443.09323 202.8
[M+Na-2H]- 405.05405 185.6
[M]+ 384.07883 166.6
[M]- 384.07993 166.6
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.