CID 83880313

4-cyclopropyl-2-methanesulfonylpyrimidine

Structural Information

Molecular Formula

C₈H₁₀N₂O₂S

SMILES

CS(=O)(=O)C1=NC=CC(=N1)C2CC2

InChI

InChI=1S/C8H10N2O2S/c1-13(11,12)8-9-5-4-7(10-8)6-2-3-6/h4-6H,2-3H2,1H3

InChIKey

JJDDZJDVXMZCNQ-UHFFFAOYSA-N

Compound name

4-cyclopropyl-2-methylsulfonylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 198.0463 Da
Monoisotopic Mass: 0.4
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]+	199.053576	144.6
[M+Na]+	221.035518	156.0
[M-H]-	197.039024	150.0
[M+NH4]+	216.080123	157.1
[M+K]+	237.009458	151.9
[M+H-H2O]+	181.043560	137.2
[M+HCOO]-	243.044501	161.6
[M+CH3COO]-	257.060151	183.3
[M+Na-2H]-	219.020966	149.6
[M]+	198.04575142	149.3
[M]-	198.04684858	149.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe