CID 464591

172469-89-5

Structural Information

Molecular Formula

C₁₀H₁₀N₄O₃S

SMILES

CC1=CNC(=O)C(=C1SC2=NC=CN2C)[N+](=O)[O-]

InChI

InChI=1S/C10H10N4O3S/c1-6-5-12-9(15)7(14(16)17)8(6)18-10-11-3-4-13(10)2/h3-5H,1-2H3,(H,12,15)

InChIKey

CHLNTHUJRKNSEL-UHFFFAOYSA-N

Compound name

5-methyl-4-(1-methylimidazol-2-yl)sulfanyl-3-nitro-1H-pyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 266.04736 Da
Monoisotopic Mass: 0.4
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]+	267.05464	154.9
[M+Na]+	289.03658	165.0
[M-H]-	265.04008	158.2
[M+NH4]+	284.08118	168.7
[M+K]+	305.01052	155.9
[M+H-H2O]+	249.04462	151.7
[M+HCOO]-	311.04556	172.3
[M+CH3COO]-	325.06121	186.4
[M+Na-2H]-	287.02203	158.3
[M]+	266.04681	155.4
[M]-	266.04791	155.4

Literature stripe

literature stripe

Patent stripe

patents stripe