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: 1019
References: 689
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	169.4
[M+Na]+	346.03875	178.9
[M-H]-	322.04225	172.9
[M+NH4]+	341.08335	181.8
[M+K]+	362.01269	172.2
[M+H-H2O]+	306.04679	161.9
[M+HCOO]-	368.04773	180.5
[M+CH3COO]-	382.06338	206.0
[M+Na-2H]-	344.02420	170.5
[M]+	323.04898	174.2
[M]-	323.05008	174.2

Literature stripe

literature stripe

Patent stripe

patents stripe