CID 49767418

823220-82-2

Structural Information

Molecular Formula

C₁₁H₁₇N₃O₂S

SMILES

CCN(CC)C1=NC(=NC(=C1)C=C)S(=O)(=O)C

InChI

InChI=1S/C11H17N3O2S/c1-5-9-8-10(14(6-2)7-3)13-11(12-9)17(4,15)16/h5,8H,1,6-7H2,2-4H3

InChIKey

RXURNZNTOOHOJY-UHFFFAOYSA-N

Compound name

6-ethenyl-N,N-diethyl-2-methylsulfonylpyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 19
Patents: 255.10414 Da
Monoisotopic Mass: 1.8
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]+	256.11142	156.5
[M+Na]+	278.09336	165.4
[M-H]-	254.09686	159.4
[M+NH4]+	273.13796	172.2
[M+K]+	294.06730	162.4
[M+H-H2O]+	238.10140	149.0
[M+HCOO]-	300.10234	173.4
[M+CH3COO]-	314.11799	199.0
[M+Na-2H]-	276.07881	159.6
[M]+	255.10359	161.7
[M]-	255.10469	161.7

Literature stripe

literature stripe

Patent stripe

patents stripe