CID 43302214

5-{[(2-chlorophenyl)methyl]sulfanyl}pyridin-2-amine

Structural Information

Molecular Formula

C₁₂H₁₁ClN₂S

SMILES

C1=CC=C(C(=C1)CSC2=CN=C(C=C2)N)Cl

InChI

InChI=1S/C12H11ClN2S/c13-11-4-2-1-3-9(11)8-16-10-5-6-12(14)15-7-10/h1-7H,8H2,(H2,14,15)

InChIKey

LAXBQQMJQILTHD-UHFFFAOYSA-N

Compound name

5-[(2-chlorophenyl)methylsulfanyl]pyridin-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 250.03314 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]+	251.040416	151.0
[M+Na]+	273.022358	160.7
[M-H]-	249.025864	156.3
[M+NH4]+	268.066963	168.1
[M+K]+	288.996298	153.9
[M+H-H2O]+	233.030400	144.3
[M+HCOO]-	295.031341	165.4
[M+CH3COO]-	309.046991	163.4
[M+Na-2H]-	271.007806	154.7
[M]+	250.03259142	153.2
[M]-	250.03368858	153.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe