CID 4059333

540772-33-6

Structural Information

Molecular Formula

C₁₃H₁₅N₅O₃S

SMILES

CC1=NN=C(N(C1=O)N)SCC(=O)NC2=CC=CC=C2OC

InChI

InChI=1S/C13H15N5O3S/c1-8-12(20)18(14)13(17-16-8)22-7-11(19)15-9-5-3-4-6-10(9)21-2/h3-6H,7,14H2,1-2H3,(H,15,19)

InChIKey

ZXEJLOGAYYZJEJ-UHFFFAOYSA-N

Compound name

2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 321.08957 Da
Monoisotopic Mass: 0.6
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]+	322.096846	172.0
[M+Na]+	344.078788	181.1
[M-H]-	320.082294	175.2
[M+NH4]+	339.123393	182.2
[M+K]+	360.052728	175.9
[M+H-H2O]+	304.086830	162.5
[M+HCOO]-	366.087771	188.9
[M+CH3COO]-	380.103421	210.1
[M+Na-2H]-	342.064236	174.2
[M]+	321.08902142	175.5
[M]-	321.09011858	175.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.