CID 3076819

U-84849

Structural Information

Molecular Formula
C18H27FN2O7P2
SMILES
CCOP(=O)(C1(CC(=NN1)C(=O)C2=CC(=CC=C2)F)P(=O)(OCC)OCC)OCC
InChI
InChI=1S/C18H27FN2O7P2/c1-5-25-29(23,26-6-2)18(30(24,27-7-3)28-8-4)13-16(20-21-18)17(22)14-10-9-11-15(19)12-14/h9-12,21H,5-8,13H2,1-4H3
InChIKey
UIBAAMPWVKMRCQ-UHFFFAOYSA-N
Compound name
[5,5-bis(diethoxyphosphoryl)-1,4-dihydropyrazol-3-yl]-(3-fluorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

464.12775 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.13503 204.4
[M+Na]+ 487.11697 208.1
[M-H]- 463.12047 203.1
[M+NH4]+ 482.16157 213.3
[M+K]+ 503.09091 207.7
[M+H-H2O]+ 447.12501 191.3
[M+HCOO]- 509.12595 228.9
[M+CH3COO]- 523.14160 229.1
[M+Na-2H]- 485.10242 203.0
[M]+ 464.12720 210.9
[M]- 464.12830 210.9
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