CID 58542573

1227002-46-1

Structural Information

Molecular Formula

C₈H₉BrN₂O₂

SMILES

CN1C(=C(C(=N1)C2CC2)Br)C(=O)O

InChI

InChI=1S/C8H9BrN2O2/c1-11-7(8(12)13)5(9)6(10-11)4-2-3-4/h4H,2-3H2,1H3,(H,12,13)

InChIKey

ORZFGJPKBSGNMV-UHFFFAOYSA-N

Compound name

4-bromo-5-cyclopropyl-2-methylpyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 243.98474 Da
Monoisotopic Mass: 1.4
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]+	244.99202	142.3
[M+Na]+	266.97396	146.0
[M+NH4]+	262.01856	146.4
[M+K]+	282.94790	150.1
[M-H]-	242.97746	147.4
[M+Na-2H]-	264.95941	146.4
[M]+	243.98419	143.9
[M]-	243.98529	143.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe