CID 3146389

22401-05-4

Structural Information

Molecular Formula
C28H23N2OP
SMILES
CC1=NN(C(=O)C1=P(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C28H23N2OP/c1-22-27(28(31)30(29-22)23-14-6-2-7-15-23)32(24-16-8-3-9-17-24,25-18-10-4-11-19-25)26-20-12-5-13-21-26/h2-21H,1H3
InChIKey
DQWAUXVGPSVZCJ-UHFFFAOYSA-N
Compound name
5-methyl-2-phenyl-4-(triphenyl-lambda5-phosphanylidene)pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.1548 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.16208 208.5
[M+Na]+ 457.14402 213.5
[M-H]- 433.14752 219.5
[M+NH4]+ 452.18862 215.5
[M+K]+ 473.11796 205.2
[M+H-H2O]+ 417.15206 192.9
[M+HCOO]- 479.15300 231.2
[M+CH3COO]- 493.16865 216.1
[M+Na-2H]- 455.12947 205.6
[M]+ 434.15425 204.6
[M]- 434.15535 204.6
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.