CID 84715602

2092187-30-7

Structural Information

Molecular Formula

C₈H₅BrClN₃O₂

SMILES

COC(=O)C1=NC2=C(C=NN2C(=C1)Cl)Br

InChI

InChI=1S/C8H5BrClN3O2/c1-15-8(14)5-2-6(10)13-7(12-5)4(9)3-11-13/h2-3H,1H3

InChIKey

SYSIOGPLSXMLGP-UHFFFAOYSA-N

Compound name

methyl 3-bromo-7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 288.92538 Da
Monoisotopic Mass: 2.2
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]+	289.932656	145.8
[M+Na]+	311.914598	162.4
[M-H]-	287.918104	150.5
[M+NH4]+	306.959203	165.6
[M+K]+	327.888538	150.4
[M+H-H2O]+	271.922640	145.5
[M+HCOO]-	333.923581	161.7
[M+CH3COO]-	347.939231	194.0
[M+Na-2H]-	309.900046	153.6
[M]+	288.92483142	170.5
[M]-	288.92592858	170.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe