CID 110870

3h-pyrazol-3-one, 4,4'-((3,3'-dimethoxy(1,1'-biphenyl)-4,4'-diyl)bis(azo))bis(2,4-dihydro-5-methyl-2-phenyl-

Structural Information

Molecular Formula
C34H30N8O4
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC4C(=NN(C4=O)C5=CC=CC=C5)C)OC)OC)C6=CC=CC=C6
InChI
InChI=1S/C34H30N8O4/c1-21-31(33(43)41(39-21)25-11-7-5-8-12-25)37-35-27-17-15-23(19-29(27)45-3)24-16-18-28(30(20-24)46-4)36-38-32-22(2)40-42(34(32)44)26-13-9-6-10-14-26/h5-20,31-32H,1-4H3
InChIKey
ROBHRZYBQRKAQY-UHFFFAOYSA-N
Compound name
4-[[2-methoxy-4-[3-methoxy-4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]phenyl]phenyl]diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

24
Patents

614.239 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.24628 247.4
[M+Na]+ 637.22822 253.7
[M-H]- 613.23172 267.3
[M+NH4]+ 632.27282 247.7
[M+K]+ 653.20216 248.0
[M+H-H2O]+ 597.23626 231.0
[M+HCOO]- 659.23720 273.0
[M+CH3COO]- 673.25285 254.4
[M+Na-2H]- 635.21367 244.6
[M]+ 614.23845 253.6
[M]- 614.23955 253.6
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

patents stripe