CID 51060426

882046-73-3

Structural Information

Molecular Formula
C32H25BrN6O3
SMILES
CC1=CC=C(C=C1)C2=NN(C=C2/C=N/NC(=O)C(=O)NC3=CC=CC=C3C(=O)NC4=CC=C(C=C4)Br)C5=CC=CC=C5
InChI
InChI=1S/C32H25BrN6O3/c1-21-11-13-22(14-12-21)29-23(20-39(38-29)26-7-3-2-4-8-26)19-34-37-32(42)31(41)36-28-10-6-5-9-27(28)30(40)35-25-17-15-24(33)16-18-25/h2-20H,1H3,(H,35,40)(H,36,41)(H,37,42)/b34-19+
InChIKey
AQONTGQYUXSQHB-ALQBTCKLSA-N
Compound name
N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.1171 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.12438 236.1
[M+Na]+ 643.10632 240.0
[M-H]- 619.10982 251.5
[M+NH4]+ 638.15092 238.8
[M+K]+ 659.08026 227.6
[M+H-H2O]+ 603.11436 228.2
[M+HCOO]- 665.11530 256.3
[M+CH3COO]- 679.13095 242.8
[M+Na-2H]- 641.09177 236.8
[M]+ 620.11655 252.9
[M]- 620.11765 252.9
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.