CID 17848363

372118-63-3

Structural Information

Molecular Formula

C₇H₇ClN₂O₃S

SMILES

COC1=C(C(=NC(=N1)SC)Cl)C(=O)O

InChI

InChI=1S/C7H7ClN2O3S/c1-13-5-3(6(11)12)4(8)9-7(10-5)14-2/h1-2H3,(H,11,12)

InChIKey

YQKGBKCOVMQGDJ-UHFFFAOYSA-N

Compound name

4-chloro-6-methoxy-2-methylsulfanylpyrimidine-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 233.98659 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]+	234.99387	141.8
[M+Na]+	256.97581	152.8
[M-H]-	232.97931	142.6
[M+NH4]+	252.02041	158.3
[M+K]+	272.94975	148.9
[M+H-H2O]+	216.98385	136.4
[M+HCOO]-	278.98479	152.9
[M+CH3COO]-	293.00044	185.3
[M+Na-2H]-	254.96126	143.9
[M]+	233.98604	148.1
[M]-	233.98714	148.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe