CID 459446

Alpha-bromo-p-(5-hydroxy-1-phenyl-3-pyrazolylcarbamyl)acetanilide

Structural Information

Molecular Formula
C18H15BrN4O3
SMILES
C1=CC=C(C=C1)N2C(=O)C=C(N2)NC(=O)C3=CC=C(C=C3)NC(=O)CBr
InChI
InChI=1S/C18H15BrN4O3/c19-11-16(24)20-13-8-6-12(7-9-13)18(26)21-15-10-17(25)23(22-15)14-4-2-1-3-5-14/h1-10,22H,11H2,(H,20,24)(H,21,26)
InChIKey
LGWMJRCZKNRXSM-UHFFFAOYSA-N
Compound name
4-[(2-bromoacetyl)amino]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.03275 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.04003 184.4
[M+Na]+ 437.02197 192.9
[M-H]- 413.02547 193.0
[M+NH4]+ 432.06657 195.9
[M+K]+ 452.99591 179.8
[M+H-H2O]+ 397.03001 180.4
[M+HCOO]- 459.03095 204.0
[M+CH3COO]- 473.04660 218.8
[M+Na-2H]- 435.00742 187.5
[M]+ 414.03220 201.3
[M]- 414.03330 201.3
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.