CID 55255237

959756-34-4

Structural Information

Molecular Formula

C₄H₅BrN₂O

SMILES

C1=NNC(=C1Br)CO

InChI

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

InChIKey

MQZTUEUYKAOHRZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 99
Patents: 175.95853 Da
Monoisotopic Mass: 0.1
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]+	176.96581	126.8
[M+Na]+	198.94775	139.6
[M-H]-	174.95125	128.6
[M+NH4]+	193.99235	148.6
[M+K]+	214.92169	128.6
[M+H-H2O]+	158.95579	126.8
[M+HCOO]-	220.95673	146.1
[M+CH3COO]-	234.97238	171.0
[M+Na-2H]-	196.93320	134.6
[M]+	175.95798	143.4
[M]-	175.95908	143.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe