CID 563496

42116-21-2

Structural Information

Molecular Formula

C₁₄H₁₄N₂O₂S

SMILES

CC1=CC(=NC(=N1)SC(=O)OCC2=CC=CC=C2)C

InChI

InChI=1S/C14H14N2O2S/c1-10-8-11(2)16-13(15-10)19-14(17)18-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3

InChIKey

DGAUFTRWMCEXLW-UHFFFAOYSA-N

Compound name

benzyl (4,6-dimethylpyrimidin-2-yl)sulfanylformate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 116
Patents: 274.0776 Da
Monoisotopic Mass: 3.5
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]+	275.084876	161.0
[M+Na]+	297.066818	169.8
[M-H]-	273.070324	165.4
[M+NH4]+	292.111423	175.2
[M+K]+	313.040758	165.5
[M+H-H2O]+	257.074860	152.4
[M+HCOO]-	319.075801	177.3
[M+CH3COO]-	333.091451	196.1
[M+Na-2H]-	295.052266	163.5
[M]+	274.07705142	165.3
[M]-	274.07814858	165.3

Literature stripe

literature stripe

Patent stripe

patents stripe