CID 84655808

(5-bromo-1h-pyrazol-3-yl)methanol

Structural Information

Molecular Formula

C₄H₅BrN₂O

SMILES

C1=C(NN=C1Br)CO

InChI

InChI=1S/C4H5BrN2O/c5-4-1-3(2-8)6-7-4/h1,8H,2H2,(H,6,7)

InChIKey

LNDWCWKVSJECGA-UHFFFAOYSA-N

Compound name

(3-bromo-1H-pyrazol-5-yl)methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 175.95853 Da
Monoisotopic Mass: 0.4
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	126.8
[M+Na]+	198.947748	139.6
[M-H]-	174.951254	128.6
[M+NH4]+	193.992353	148.6
[M+K]+	214.921688	128.6
[M+H-H2O]+	158.955790	126.8
[M+HCOO]-	220.956731	146.1
[M+CH3COO]-	234.972381	171.0
[M+Na-2H]-	196.933196	134.6
[M]+	175.95798142	143.4
[M]-	175.95907858	143.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe