CID 510944

Chembl119560

Structural Information

Molecular Formula

C₁₄H₁₃N₅O₂

SMILES

CC1=C(N=C2N=NC(=NN2C1=O)C3=CC=C(C=C3)OC)C

InChI

InChI=1S/C14H13N5O2/c1-8-9(2)15-14-17-16-12(18-19(14)13(8)20)10-4-6-11(21-3)7-5-10/h4-7H,1-3H3

InChIKey

YMPABHUNIMPQTI-UHFFFAOYSA-N

Compound name

3-(4-methoxyphenyl)-7,8-dimethylpyrimido[1,2-b][1,2,4,5]tetrazin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 283.10693 Da
Monoisotopic Mass: 2.3
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]+	284.114206	169.1
[M+Na]+	306.096148	181.8
[M-H]-	282.099654	171.1
[M+NH4]+	301.140753	179.4
[M+K]+	322.070088	175.9
[M+H-H2O]+	266.104190	157.8
[M+HCOO]-	328.105131	186.4
[M+CH3COO]-	342.120781	180.1
[M+Na-2H]-	304.081596	176.1
[M]+	283.10638142	173.1
[M]-	283.10747858	173.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.