CID 16091985

98198-13-1

Structural Information

Molecular Formula

C₆H₆N₄O₂S

SMILES

CS(=O)(=O)C1=NC=C(C(=N1)N)C#N

InChI

InChI=1S/C6H6N4O2S/c1-13(11,12)6-9-3-4(2-7)5(8)10-6/h3H,1H3,(H2,8,9,10)

InChIKey

VZIQPIVSULONLH-UHFFFAOYSA-N

Compound name

4-amino-2-methylsulfonylpyrimidine-5-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 198.02115 Da
Monoisotopic Mass: -0.3
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]+	199.02843	145.3
[M+Na]+	221.01037	156.5
[M-H]-	197.01387	146.4
[M+NH4]+	216.05497	160.2
[M+K]+	236.98431	154.5
[M+H-H2O]+	181.01841	131.8
[M+HCOO]-	243.01935	158.8
[M+CH3COO]-	257.03500	194.2
[M+Na-2H]-	218.99582	149.2
[M]+	198.02060	141.3
[M]-	198.02170	141.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe