CID 84076223

1565032-98-5

Structural Information

Molecular Formula

C₇H₉BrN₂O₂

SMILES

CC(C)N1C(=C(C=N1)C(=O)O)Br

InChI

InChI=1S/C7H9BrN2O2/c1-4(2)10-6(8)5(3-9-10)7(11)12/h3-4H,1-2H3,(H,11,12)

InChIKey

QGQACUIGGOSGPU-UHFFFAOYSA-N

Compound name

5-bromo-1-propan-2-ylpyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 231.98474 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]+	232.99202	140.9
[M+Na]+	254.97396	153.4
[M-H]-	230.97746	144.1
[M+NH4]+	250.01856	161.3
[M+K]+	270.94790	143.2
[M+H-H2O]+	214.98200	140.5
[M+HCOO]-	276.98294	159.2
[M+CH3COO]-	290.99859	185.7
[M+Na-2H]-	252.95941	144.8
[M]+	231.98419	160.1
[M]-	231.98529	160.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe