CID 71695422

5-bromo-3-methoxy-1h-pyrazole

Structural Information

Molecular Formula

C₄H₅BrN₂O

SMILES

COC1=NNC(=C1)Br

InChI

InChI=1S/C4H5BrN2O/c1-8-4-2-3(5)6-7-4/h2H,1H3,(H,6,7)

InChIKey

LAQSBAXFMLYKSV-UHFFFAOYSA-N

Compound name

5-bromo-3-methoxy-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 175.95853 Da
Monoisotopic Mass: 1.5
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]+	176.965806	125.6
[M+Na]+	198.947748	138.9
[M-H]-	174.951254	128.7
[M+NH4]+	193.992353	148.2
[M+K]+	214.921688	128.9
[M+H-H2O]+	158.955790	125.6
[M+HCOO]-	220.956731	146.5
[M+CH3COO]-	234.972381	173.5
[M+Na-2H]-	196.933196	134.0
[M]+	175.95798142	144.0
[M]-	175.95907858	144.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe