CID 135435047

123994-72-9

Structural Information

Molecular Formula

C₁₁H₈BrN₅O

SMILES

C1=CC(=CC=C1NC2=NC3=C(C(=O)N2)NC=N3)Br

InChI

InChI=1S/C11H8BrN5O/c12-6-1-3-7(4-2-6)15-11-16-9-8(10(18)17-11)13-5-14-9/h1-5H,(H3,13,14,15,16,17,18)

InChIKey

LAAOZGLNGLIEGP-UHFFFAOYSA-N

Compound name

2-(4-bromoanilino)-1,7-dihydropurin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 5
Patents: 304.9912 Da
Monoisotopic Mass: 1.6
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]+	305.99848	154.2
[M+Na]+	327.98042	168.1
[M-H]-	303.98392	158.2
[M+NH4]+	323.02502	169.2
[M+K]+	343.95436	153.9
[M+H-H2O]+	287.98846	152.1
[M+HCOO]-	349.98940	172.6
[M+CH3COO]-	364.00505	167.4
[M+Na-2H]-	325.96587	163.7
[M]+	304.99065	171.7
[M]-	304.99175	171.7

Literature stripe

literature stripe

Patent stripe

patents stripe