CID 3613356

98276-75-6

Structural Information

Molecular Formula

C₇H₈N₂O₂S

SMILES

CC1=NC(=NC=C1C(=O)O)SC

InChI

InChI=1S/C7H8N2O2S/c1-4-5(6(10)11)3-8-7(9-4)12-2/h3H,1-2H3,(H,10,11)

InChIKey

AOPKZVQATOWLNA-UHFFFAOYSA-N

Compound name

4-methyl-2-methylsulfanylpyrimidine-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 45
Patents: 184.03065 Da
Monoisotopic Mass: 1.0
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]+	185.03793	137.8
[M+Na]+	207.01987	150.0
[M+NH4]+	202.06447	145.1
[M+K]+	222.99381	143.3
[M-H]-	183.02337	137.9
[M+Na-2H]-	205.00532	142.6
[M]+	184.03010	139.9
[M]-	184.03120	139.9

Literature stripe

literature stripe

Patent stripe

patents stripe