CID 3059170

76195-78-3

Structural Information

Molecular Formula
C31H26N4O4
SMILES
COC1=CC=C(C=C1)C2=NN(C(C2)C3=C(NC4=CC=CC=C43)C5=CC=C(C=C5)OC)C6=CC=C(C=C6)[N+](=O)[O-]
InChI
InChI=1S/C31H26N4O4/c1-38-24-15-7-20(8-16-24)28-19-29(34(33-28)22-11-13-23(14-12-22)35(36)37)30-26-5-3-4-6-27(26)32-31(30)21-9-17-25(39-2)18-10-21/h3-18,29,32H,19H2,1-2H3
InChIKey
IRHRSJFMTSOTAS-UHFFFAOYSA-N
Compound name
2-(4-methoxyphenyl)-3-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.19543 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.20271 224.6
[M+Na]+ 541.18465 229.3
[M-H]- 517.18815 237.3
[M+NH4]+ 536.22925 227.9
[M+K]+ 557.15859 217.7
[M+H-H2O]+ 501.19269 215.5
[M+HCOO]- 563.19363 242.5
[M+CH3COO]- 577.20928 237.4
[M+Na-2H]- 539.17010 224.6
[M]+ 518.19488 224.5
[M]- 518.19598 224.5
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.