CID 124253309

1936645-93-0

Structural Information

Molecular Formula

C₁₂H₁₆BrN₃O₂

SMILES

CC(C)(C)OC(=O)N1CCC2=NC(=NC=C2C1)Br

InChI

InChI=1S/C12H16BrN3O2/c1-12(2,3)18-11(17)16-5-4-9-8(7-16)6-14-10(13)15-9/h6H,4-5,7H2,1-3H3

InChIKey

MDVDYVFCIXDBOF-UHFFFAOYSA-N

Compound name

tert-butyl 2-bromo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 313.0426 Da
Monoisotopic Mass: 2.0
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]+	314.049876	164.0
[M+Na]+	336.031818	174.7
[M-H]-	312.035324	167.0
[M+NH4]+	331.076423	179.9
[M+K]+	352.005758	164.1
[M+H-H2O]+	296.039860	162.7
[M+HCOO]-	358.040801	176.7
[M+CH3COO]-	372.056451	200.7
[M+Na-2H]-	334.017266	171.0
[M]+	313.04205142	182.7
[M]-	313.04314858	182.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe