CID 124937

1-nitroso-5,6-dihydrothymine

Structural Information

Molecular Formula

C₅H₇N₃O₃

SMILES

CC1CN(C(=O)NC1=O)N=O

InChI

InChI=1S/C5H7N3O3/c1-3-2-8(7-11)5(10)6-4(3)9/h3H,2H2,1H3,(H,6,9,10)

InChIKey

VHNPZOQVSSWOJZ-UHFFFAOYSA-N

Compound name

5-methyl-1-nitroso-1,3-diazinane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 157.04874 Da
Monoisotopic Mass: -0.7
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]+	158.05602	128.9
[M+Na]+	180.03796	137.6
[M-H]-	156.04146	130.1
[M+NH4]+	175.08256	147.0
[M+K]+	196.01190	136.7
[M+H-H2O]+	140.04600	122.2
[M+HCOO]-	202.04694	150.0
[M+CH3COO]-	216.06259	177.7
[M+Na-2H]-	178.02341	134.5
[M]+	157.04819	126.7
[M]-	157.04929	126.7

Literature stripe

literature stripe

Patent stripe

patents stripe