CID 369380

Nsc641142

Structural Information

Molecular Formula
C31H24ClN5O3
SMILES
COC1=CC=C(C=C1)N=NC2=C(N(N=C2C3=CC=CC=C3)C(=O)CC(=O)NC4=CC(=CC=C4)Cl)C5=CC=CC=C5
InChI
InChI=1S/C31H24ClN5O3/c1-40-26-17-15-24(16-18-26)34-35-30-29(21-9-4-2-5-10-21)36-37(31(30)22-11-6-3-7-12-22)28(39)20-27(38)33-25-14-8-13-23(32)19-25/h2-19H,20H2,1H3,(H,33,38)
InChIKey
AXRGTLBJYRDFIL-UHFFFAOYSA-N
Compound name
N-(3-chlorophenyl)-3-[4-[(4-methoxyphenyl)diazenyl]-3,5-diphenylpyrazol-1-yl]-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.15674 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.16402 233.5
[M+Na]+ 572.14596 238.8
[M-H]- 548.14946 248.8
[M+NH4]+ 567.19056 236.9
[M+K]+ 588.11990 231.9
[M+H-H2O]+ 532.15400 218.8
[M+HCOO]- 594.15494 253.6
[M+CH3COO]- 608.17059 240.6
[M+Na-2H]- 570.13141 233.6
[M]+ 549.15619 238.6
[M]- 549.15729 238.6
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.