CID 135436036

5719-50-6

Structural Information

Molecular Formula

C₁₀H₇N₃O

SMILES

C1=CC=C2C(=C1)C3=C(N2)N=CNC3=O

InChI

InChI=1S/C10H7N3O/c14-10-8-6-3-1-2-4-7(6)13-9(8)11-5-12-10/h1-5H,(H2,11,12,13,14)

InChIKey

HGLOYSHAQVDDDZ-UHFFFAOYSA-N

Compound name

3,9-dihydropyrimido[4,5-b]indol-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 185.05891 Da
Monoisotopic Mass: 1.2
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]+	186.06619	135.7
[M+Na]+	208.04813	148.0
[M-H]-	184.05163	135.7
[M+NH4]+	203.09273	154.4
[M+K]+	224.02207	141.8
[M+H-H2O]+	168.05617	128.5
[M+HCOO]-	230.05711	155.4
[M+CH3COO]-	244.07276	148.9
[M+Na-2H]-	206.03358	145.5
[M]+	185.05836	135.3
[M]-	185.05946	135.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe