CID 84016229

1780369-51-8

Structural Information

Molecular Formula

C₇H₇ClN₂O₂S

SMILES

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

InChI

InChI=1S/C7H7ClN2O2S/c1-3-4(6(11)12)5(8)10-7(9-3)13-2/h1-2H3,(H,11,12)

InChIKey

IAIBFWWPJMLTFX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 217.99167 Da
Monoisotopic Mass: 1.9
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]+	218.99895	143.9
[M+Na]+	240.98089	157.2
[M+NH4]+	236.02549	151.4
[M+K]+	256.95483	149.8
[M-H]-	216.98439	144.0
[M+Na-2H]-	238.96634	148.6
[M]+	217.99112	146.5
[M]-	217.99222	146.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe