CID 22222445

299916-86-2

Structural Information

Molecular Formula

C₁₀H₁₀BrN₃O

SMILES

COC1=NC=NC2=C1N(C=C2Br)CC=C

InChI

InChI=1S/C10H10BrN3O/c1-3-4-14-5-7(11)8-9(14)10(15-2)13-6-12-8/h3,5-6H,1,4H2,2H3

InChIKey

DKTIAFWRPJNYBT-UHFFFAOYSA-N

Compound name

7-bromo-4-methoxy-5-prop-2-enylpyrrolo[3,2-d]pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 267.00073 Da
Monoisotopic Mass: 2.1
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]+	268.00801	147.8
[M+Na]+	289.98995	163.1
[M-H]-	265.99345	152.2
[M+NH4]+	285.03455	167.8
[M+K]+	305.96389	151.4
[M+H-H2O]+	249.99799	146.8
[M+HCOO]-	311.99893	168.4
[M+CH3COO]-	326.01458	194.0
[M+Na-2H]-	287.97540	155.8
[M]+	267.00018	170.9
[M]-	267.00128	170.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe