CID 383138

Nsc671179

Structural Information

Molecular Formula
C31H24N2O6
SMILES
C1=CC=C(C=C1)C2=NN(C(=C2COC(=O)OC3=CC=CC=C3)COC(=O)OC4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C31H24N2O6/c34-30(38-25-17-9-3-10-18-25)36-21-27-28(22-37-31(35)39-26-19-11-4-12-20-26)33(24-15-7-2-8-16-24)32-29(27)23-13-5-1-6-14-23/h1-20H,21-22H2
InChIKey
GZCZVCVMPFWDOQ-UHFFFAOYSA-N
Compound name
[4-(phenoxycarbonyloxymethyl)-2,5-diphenylpyrazol-3-yl]methyl phenyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.16345 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.17073 224.5
[M+Na]+ 543.15267 228.0
[M-H]- 519.15617 237.0
[M+NH4]+ 538.19727 226.9
[M+K]+ 559.12661 223.4
[M+H-H2O]+ 503.16071 210.1
[M+HCOO]- 565.16165 243.3
[M+CH3COO]- 579.17730 231.1
[M+Na-2H]- 541.13812 223.5
[M]+ 520.16290 228.4
[M]- 520.16400 228.4
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.