CID 2779833

5775-88-2

Structural Information

Molecular Formula

C₆H₇BrN₂O₂

SMILES

CC1=NN(C(=C1Br)C(=O)O)C

InChI

InChI=1S/C6H7BrN2O2/c1-3-4(7)5(6(10)11)9(2)8-3/h1-2H3,(H,10,11)

InChIKey

ZUEAEVZRYGUFPS-UHFFFAOYSA-N

Compound name

4-bromo-1,3-dimethylpyrazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 93
Patents: 217.96909 Da
Monoisotopic Mass: 1.2
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]+	218.97637	135.3
[M+Na]+	240.95831	149.3
[M-H]-	216.96181	138.9
[M+NH4]+	236.00291	156.5
[M+K]+	256.93225	138.9
[M+H-H2O]+	200.96635	135.2
[M+HCOO]-	262.96729	154.8
[M+CH3COO]-	276.98294	183.1
[M+Na-2H]-	238.94376	140.2
[M]+	217.96854	155.1
[M]-	217.96964	155.1

Literature stripe

literature stripe

Patent stripe

patents stripe