CID 51060875

881403-32-3

Structural Information

Molecular Formula
C25H19BrFN5O2
SMILES
C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)F)/C=N/NC(=O)CNC(=O)C4=CC(=CC=C4)Br
InChI
InChI=1S/C25H19BrFN5O2/c26-20-6-4-5-18(13-20)25(34)28-15-23(33)30-29-14-19-16-32(22-7-2-1-3-8-22)31-24(19)17-9-11-21(27)12-10-17/h1-14,16H,15H2,(H,28,34)(H,30,33)/b29-14+
InChIKey
TULSMVJOBCWWOS-IPPBACCNSA-N
Compound name
3-bromo-N-[2-[(2E)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.0706 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.07788 213.5
[M+Na]+ 542.05982 220.7
[M-H]- 518.06332 225.5
[M+NH4]+ 537.10442 221.3
[M+K]+ 558.03376 207.0
[M+H-H2O]+ 502.06786 206.4
[M+HCOO]- 564.06880 234.2
[M+CH3COO]- 578.08445 222.6
[M+Na-2H]- 540.04527 215.3
[M]+ 519.07005 230.7
[M]- 519.07115 230.7
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.