CID 165367144

2-butoxyethyl 4,5-dihydro-5-oxo-4-[2-[4-[(2-phenoxyethoxy)carbonyl]phenyl]diazenyl]-1-phenyl-1h-pyrazole-3-carboxylate

Structural Information

Molecular Formula
C31H32N4O7
SMILES
CCCCOCCOC(=O)C1=NN(C(=O)C1N=NC2=CC=C(C=C2)C(=O)OCCOC3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C31H32N4O7/c1-2-3-18-39-19-20-42-31(38)28-27(29(36)35(34-28)25-10-6-4-7-11-25)33-32-24-16-14-23(15-17-24)30(37)41-22-21-40-26-12-8-5-9-13-26/h4-17,27H,2-3,18-22H2,1H3
InChIKey
BPNCWZVZUURPIB-UHFFFAOYSA-N
Compound name
2-butoxyethyl 5-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-1-phenyl-4H-pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.2271 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.23438 235.3
[M+Na]+ 595.21632 236.7
[M-H]- 571.21982 246.8
[M+NH4]+ 590.26092 236.8
[M+K]+ 611.19026 234.1
[M+H-H2O]+ 555.22436 220.6
[M+HCOO]- 617.22530 257.5
[M+CH3COO]- 631.24095 260.0
[M+Na-2H]- 593.20177 233.8
[M]+ 572.22655 243.7
[M]- 572.22765 243.7
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.