CID 470493

Chembl340629

Structural Information

Molecular Formula

C₁₁H₁₁ClN₄S

SMILES

C1=CC=C(C=C1)CSC2=NC(=CC(=N2)Cl)NN

InChI

InChI=1S/C11H11ClN4S/c12-9-6-10(16-13)15-11(14-9)17-7-8-4-2-1-3-5-8/h1-6H,7,13H2,(H,14,15,16)

InChIKey

PTACZYKVFNDEHZ-UHFFFAOYSA-N

Compound name

(2-benzylsulfanyl-6-chloropyrimidin-4-yl)hydrazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 13
Patents: 266.0393 Da
Monoisotopic Mass: 3.1
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]+	267.04658	154.0
[M+Na]+	289.02852	163.2
[M-H]-	265.03202	157.9
[M+NH4]+	284.07312	168.6
[M+K]+	305.00246	156.3
[M+H-H2O]+	249.03656	146.2
[M+HCOO]-	311.03750	168.4
[M+CH3COO]-	325.05315	165.5
[M+Na-2H]-	287.01397	159.0
[M]+	266.03875	155.6
[M]-	266.03985	155.6

Literature stripe

literature stripe

Patent stripe

patents stripe