CID 370460

Nsc643591

Structural Information

Molecular Formula
C31H24ClN5O2
SMILES
CC1=CC=C(C=C1)NC(=O)CC(=O)N2C(=C(C(=N2)C3=CC=CC=C3)N=NC4=CC=C(C=C4)Cl)C5=CC=CC=C5
InChI
InChI=1S/C31H24ClN5O2/c1-21-12-16-25(17-13-21)33-27(38)20-28(39)37-31(23-10-6-3-7-11-23)30(29(36-37)22-8-4-2-5-9-22)35-34-26-18-14-24(32)15-19-26/h2-19H,20H2,1H3,(H,33,38)
InChIKey
OJMMMDVCYDKEKS-UHFFFAOYSA-N
Compound name
3-[4-[(4-chlorophenyl)diazenyl]-3,5-diphenylpyrazol-1-yl]-N-(4-methylphenyl)-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.16187 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.16915 231.7
[M+Na]+ 556.15109 237.4
[M-H]- 532.15459 247.0
[M+NH4]+ 551.19569 235.9
[M+K]+ 572.12503 229.5
[M+H-H2O]+ 516.15913 217.2
[M+HCOO]- 578.16007 251.7
[M+CH3COO]- 592.17572 238.9
[M+Na-2H]- 554.13654 231.5
[M]+ 533.16132 235.6
[M]- 533.16242 235.6
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

No patent data available for this compound.