CID 130339269

2127110-36-3

Structural Information

Molecular Formula

C₉H₁₁BrN₂O₃

SMILES

C1CCOC(C1)N2C(=CC(=N2)Br)C(=O)O

InChI

InChI=1S/C9H11BrN2O3/c10-7-5-6(9(13)14)12(11-7)8-3-1-2-4-15-8/h5,8H,1-4H2,(H,13,14)

InChIKey

FLCKRKPYNSGZMG-UHFFFAOYSA-N

Compound name

5-bromo-2-(oxan-2-yl)pyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 273.9953 Da
Monoisotopic Mass: 1.9
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]+	275.00258	152.5
[M+Na]+	296.98452	162.3
[M-H]-	272.98802	158.2
[M+NH4]+	292.02912	169.3
[M+K]+	312.95846	153.2
[M+H-H2O]+	256.99256	151.4
[M+HCOO]-	318.99350	167.7
[M+CH3COO]-	333.00915	189.4
[M+Na-2H]-	294.96997	156.3
[M]+	273.99475	168.6
[M]-	273.99585	168.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe