CID 3076818

Tetraethyl (5-benzoyl-2,4-dihydro-3h-pyrazol-3-ylidene)bisphosphonate

Structural Information

Molecular Formula
C18H28N2O7P2
SMILES
CCOP(=O)(C1(CC(=NN1)C(=O)C2=CC=CC=C2)P(=O)(OCC)OCC)OCC
InChI
InChI=1S/C18H28N2O7P2/c1-5-24-28(22,25-6-2)18(29(23,26-7-3)27-8-4)14-16(19-20-18)17(21)15-12-10-9-11-13-15/h9-13,20H,5-8,14H2,1-4H3
InChIKey
NPLHDPAQRZJWHX-UHFFFAOYSA-N
Compound name
[5,5-bis(diethoxyphosphoryl)-1,4-dihydropyrazol-3-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

306
Patents

446.13718 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.14446 202.4
[M+Na]+ 469.12640 205.2
[M-H]- 445.12990 202.1
[M+NH4]+ 464.17100 211.8
[M+K]+ 485.10034 205.2
[M+H-H2O]+ 429.13444 189.9
[M+HCOO]- 491.13538 228.0
[M+CH3COO]- 505.15103 225.3
[M+Na-2H]- 467.11185 202.0
[M]+ 446.13663 209.6
[M]- 446.13773 209.6
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