CID 61028949

1178371-93-1

Structural Information

Molecular Formula

C₁₁H₁₁BrN₂O

SMILES

COC1=CC=C(C=C1)CN2C=C(C=N2)Br

InChI

InChI=1S/C11H11BrN2O/c1-15-11-4-2-9(3-5-11)7-14-8-10(12)6-13-14/h2-6,8H,7H2,1H3

InChIKey

AOQZOMGVKJIUBN-UHFFFAOYSA-N

Compound name

4-bromo-1-[(4-methoxyphenyl)methyl]pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 266.0055 Da
Monoisotopic Mass: 2.5
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]+	267.01278	149.7
[M+Na]+	288.99472	162.4
[M-H]-	264.99822	156.9
[M+NH4]+	284.03932	169.4
[M+K]+	304.96866	151.5
[M+H-H2O]+	249.00276	148.4
[M+HCOO]-	311.00370	171.2
[M+CH3COO]-	325.01935	192.4
[M+Na-2H]-	286.98017	156.4
[M]+	266.00495	170.4
[M]-	266.00605	170.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe