CID 3059171

76195-79-4

Structural Information

Molecular Formula
C31H25N5O6
SMILES
COC1=CC=C(C=C1)C2=NN(C(C2)C3=C(NC4=CC=CC=C43)C5=CC=C(C=C5)OC)C6=C(C=C(C=C6)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C31H25N5O6/c1-41-22-12-7-19(8-13-22)26-18-29(34(33-26)27-16-11-21(35(37)38)17-28(27)36(39)40)30-24-5-3-4-6-25(24)32-31(30)20-9-14-23(42-2)15-10-20/h3-17,29,32H,18H2,1-2H3
InChIKey
CZRKXAFWKUSRJY-UHFFFAOYSA-N
Compound name
3-[2-(2,4-dinitrophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-3-yl]-2-(4-methoxyphenyl)-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.1805 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.18778 232.9
[M+Na]+ 586.16972 234.0
[M-H]- 562.17322 245.3
[M+NH4]+ 581.21432 232.7
[M+K]+ 602.14366 220.0
[M+H-H2O]+ 546.17776 227.4
[M+HCOO]- 608.17870 250.1
[M+CH3COO]- 622.19435 239.9
[M+Na-2H]- 584.15517 235.8
[M]+ 563.17995 230.7
[M]- 563.18105 230.7
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.