CID 72207617

1234616-43-3

Structural Information

Molecular Formula

C₇H₄BrN₃O

SMILES

C1=C(C=NC2=C(C=NN21)Br)C=O

InChI

InChI=1S/C7H4BrN3O/c8-6-2-10-11-3-5(4-12)1-9-7(6)11/h1-4H

InChIKey

YQYYZXBSKRGPCM-UHFFFAOYSA-N

Compound name

3-bromopyrazolo[1,5-a]pyrimidine-6-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 224.95377 Da
Monoisotopic Mass: 0.5
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]+	225.96105	133.9
[M+Na]+	247.94299	149.7
[M-H]-	223.94649	138.5
[M+NH4]+	242.98759	155.3
[M+K]+	263.91693	138.8
[M+H-H2O]+	207.95103	133.4
[M+HCOO]-	269.95197	155.6
[M+CH3COO]-	283.96762	150.3
[M+Na-2H]-	245.92844	144.3
[M]+	224.95322	155.7
[M]-	224.95432	155.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe