CID 67334055

878744-22-0

Structural Information

Molecular Formula

C₇H₉BrN₂O₂

SMILES

CN1C(=CC(=N1)C(=O)OC)CBr

InChI

InChI=1S/C7H9BrN2O2/c1-10-5(4-8)3-6(9-10)7(11)12-2/h3H,4H2,1-2H3

InChIKey

XPUITOYPHIBAKN-UHFFFAOYSA-N

Compound name

methyl 5-(bromomethyl)-1-methylpyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 88
Patents: 231.98474 Da
Monoisotopic Mass: 1.0
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	139.6
[M+Na]+	254.97396	152.9
[M-H]-	230.97746	144.0
[M+NH4]+	250.01856	160.8
[M+K]+	270.94790	143.3
[M+H-H2O]+	214.98200	139.0
[M+HCOO]-	276.98294	160.3
[M+CH3COO]-	290.99859	186.6
[M+Na-2H]-	252.95941	145.1
[M]+	231.98419	161.1
[M]-	231.98529	161.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe