CID 5694

Pirinixic acid

Structural Information

Molecular Formula

C₁₄H₁₄ClN₃O₂S

SMILES

CC1=C(C(=CC=C1)NC2=CC(=NC(=N2)SCC(=O)O)Cl)C

InChI

InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)

InChIKey

SZRPDCCEHVWOJX-UHFFFAOYSA-N

Compound name

2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1018
References: 671
Patents: 323.04953 Da
Monoisotopic Mass: 4.2
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]+	324.05681	172.4
[M+Na]+	346.03875	186.4
[M+NH4]+	341.08335	179.4
[M+K]+	362.01269	177.5
[M-H]-	322.04225	175.5
[M+Na-2H]-	344.02420	179.2
[M]+	323.04898	176.0
[M]-	323.05008	176.0

Literature stripe

literature stripe

Patent stripe

patents stripe