CID 464736

172469-83-9

Structural Information

Molecular Formula

C₁₂H₁₂N₄O₃S

SMILES

CC1=CC(=NC(=N1)SC2=C(C(=O)NC=C2C)[N+](=O)[O-])C

InChI

InChI=1S/C12H12N4O3S/c1-6-5-13-11(17)9(16(18)19)10(6)20-12-14-7(2)4-8(3)15-12/h4-5H,1-3H3,(H,13,17)

InChIKey

NXPHZRHQXWLIQE-UHFFFAOYSA-N

Compound name

4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-methyl-3-nitro-1H-pyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 292.06302 Da
Monoisotopic Mass: 1.4
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]+	293.07030	161.9
[M+Na]+	315.05224	171.8
[M-H]-	291.05574	164.8
[M+NH4]+	310.09684	172.8
[M+K]+	331.02618	161.7
[M+H-H2O]+	275.06028	157.8
[M+HCOO]-	337.06122	177.6
[M+CH3COO]-	351.07687	193.8
[M+Na-2H]-	313.03769	166.1
[M]+	292.06247	162.5
[M]-	292.06357	162.5

Literature stripe

literature stripe

Patent stripe

patents stripe