CID 3073559

1h-pyrazole-3-carboxylic acid, 5-phenyl-, 2-(1,2-dioxo-3-(triphenylphosphoranylidene)propyl)hydrazide

Structural Information

Molecular Formula
C31H25N4O3P
SMILES
C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NNC(=O)C(=O)C=P(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C31H25N4O3P/c36-29(31(38)35-34-30(37)28-21-27(32-33-28)23-13-5-1-6-14-23)22-39(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-22H,(H,32,33)(H,34,37)(H,35,38)
InChIKey
UQIASEDWZNZTTN-UHFFFAOYSA-N
Compound name
N'-[2-oxo-3-(triphenyl-lambda5-phosphanylidene)propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.16644 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.17372 222.2
[M+Na]+ 555.15566 221.5
[M-H]- 531.15916 231.5
[M+NH4]+ 550.20026 222.8
[M+K]+ 571.12960 214.9
[M+H-H2O]+ 515.16370 206.7
[M+HCOO]- 577.16464 243.6
[M+CH3COO]- 591.18029 244.7
[M+Na-2H]- 553.14111 220.3
[M]+ 532.16589 216.3
[M]- 532.16699 216.3
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.