CID 39870544

16490-19-0

Structural Information

Molecular Formula

C₇H₈N₂O₂S

SMILES

CC1=CC(=NC(=N1)SC)C(=O)O

InChI

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

InChIKey

IKUATPPOUXOXJY-UHFFFAOYSA-N

Compound name

6-methyl-2-methylsulfanylpyrimidine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 184.03065 Da
Monoisotopic Mass: 1.3
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]+	185.03793	135.3
[M+Na]+	207.01987	145.2
[M-H]-	183.02337	135.8
[M+NH4]+	202.06447	152.8
[M+K]+	222.99381	142.3
[M+H-H2O]+	167.02791	129.0
[M+HCOO]-	229.02885	150.8
[M+CH3COO]-	243.04450	178.2
[M+Na-2H]-	205.00532	138.2
[M]+	184.03010	138.1
[M]-	184.03120	138.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe