CID 100623

41840-29-3

Structural Information

Molecular Formula

C₁₅H₁₆N₂O₃S

SMILES

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

InChI

InChI=1S/C15H16N2O3S/c1-10-8-11(2)17-14(16-10)21-15(18)20-9-12-4-6-13(19-3)7-5-12/h4-8H,9H2,1-3H3

InChIKey

DDIJXDDZBQMPDQ-UHFFFAOYSA-N

Compound name

(4-methoxyphenyl)methyl (4,6-dimethylpyrimidin-2-yl)sulfanylformate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 304.08817 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]+	305.095446	168.6
[M+Na]+	327.077388	177.6
[M-H]-	303.080894	173.2
[M+NH4]+	322.121993	181.8
[M+K]+	343.051328	173.7
[M+H-H2O]+	287.085430	159.8
[M+HCOO]-	349.086371	184.8
[M+CH3COO]-	363.102021	202.3
[M+Na-2H]-	325.062836	170.1
[M]+	304.08762142	175.1
[M]-	304.08871858	175.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe