CID 82396995

4-bromo-1,5-dimethyl-1h-pyrazole-3-carbaldehyde

Structural Information

Molecular Formula

C₆H₇BrN₂O

SMILES

CC1=C(C(=NN1C)C=O)Br

InChI

InChI=1S/C6H7BrN2O/c1-4-6(7)5(3-10)8-9(4)2/h3H,1-2H3

InChIKey

WSSVAYNQWDYWKT-UHFFFAOYSA-N

Compound name

4-bromo-1,5-dimethylpyrazole-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 201.97418 Da
Monoisotopic Mass: 1.1
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]+	202.981456	131.0
[M+Na]+	224.963398	146.0
[M-H]-	200.966904	135.9
[M+NH4]+	220.008003	153.8
[M+K]+	240.937338	135.7
[M+H-H2O]+	184.971440	131.1
[M+HCOO]-	246.972381	152.8
[M+CH3COO]-	260.988031	182.9
[M+Na-2H]-	222.948846	137.7
[M]+	201.97363142	152.0
[M]-	201.97472858	152.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe