CID 3059167

76195-75-0

Structural Information

Molecular Formula
C31H25ClN4O4
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=CC(=C6)[N+](=O)[O-])Cl
InChI
InChI=1S/C31H25ClN4O4/c1-39-22-12-7-19(8-13-22)27-18-29(35(34-27)28-17-21(36(37)38)11-16-25(28)32)30-24-5-3-4-6-26(24)33-31(30)20-9-14-23(40-2)15-10-20/h3-17,29,33H,18H2,1-2H3
InChIKey
MEHUTFVOIIKKIO-UHFFFAOYSA-N
Compound name
3-[2-(2-chloro-5-nitrophenyl)-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

552.15643 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.16371 234.5
[M+Na]+ 575.14565 240.4
[M-H]- 551.14915 246.9
[M+NH4]+ 570.19025 237.5
[M+K]+ 591.11959 228.2
[M+H-H2O]+ 535.15369 225.5
[M+HCOO]- 597.15463 247.6
[M+CH3COO]- 611.17028 241.7
[M+Na-2H]- 573.13110 232.9
[M]+ 552.15588 237.4
[M]- 552.15698 237.4
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.