CID 163676

98477-04-4

Structural Information

Molecular Formula

C₁₁H₁₀BrN₃O

SMILES

CNC(=O)C1=C(N(N=C1)C2=CC=CC=C2)Br

InChI

InChI=1S/C11H10BrN3O/c1-13-11(16)9-7-14-15(10(9)12)8-5-3-2-4-6-8/h2-7H,1H3,(H,13,16)

InChIKey

NAZOOGVTLVGKPA-UHFFFAOYSA-N

Compound name

5-bromo-N-methyl-1-phenylpyrazole-4-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 279.00073 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	280.00801	152.6
[M+Na]+	301.98995	164.3
[M-H]-	277.99345	159.9
[M+NH4]+	297.03455	171.3
[M+K]+	317.96389	152.9
[M+H-H2O]+	261.99799	150.6
[M+HCOO]-	323.99893	174.2
[M+CH3COO]-	338.01458	196.3
[M+Na-2H]-	299.97540	158.6
[M]+	279.00018	171.2
[M]-	279.00128	171.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe