CID 470529

Chembl125295

Structural Information

Molecular Formula

C₁₁H₉ClIN₃S

SMILES

C1=CC(=CC(=C1)I)CSC2=NC(=CC(=N2)Cl)N

InChI

InChI=1S/C11H9ClIN3S/c12-9-5-10(14)16-11(15-9)17-6-7-2-1-3-8(13)4-7/h1-5H,6H2,(H2,14,15,16)

InChIKey

VBECYBPCLCAMRD-UHFFFAOYSA-N

Compound name

6-chloro-2-[(3-iodophenyl)methylsulfanyl]pyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 13
Patents: 376.92505 Da
Monoisotopic Mass: 3.8
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]+	377.93233	162.0
[M+Na]+	399.91427	165.3
[M-H]-	375.91777	158.8
[M+NH4]+	394.95887	172.2
[M+K]+	415.88821	164.4
[M+H-H2O]+	359.92231	150.8
[M+HCOO]-	421.92325	170.5
[M+CH3COO]-	435.93890	169.4
[M+Na-2H]-	397.89972	153.5
[M]+	376.92450	161.8
[M]-	376.92560	161.8

Literature stripe

literature stripe

Patent stripe

patents stripe