CID 3038184

32081-49-5

Structural Information

Molecular Formula

C₁₂H₁₀ClN₃S

SMILES

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

InChI

InChI=1S/C12H10ClN3S/c13-9-4-2-8(3-5-9)10(11(14)17)12-15-6-1-7-16-12/h1-7,10H,(H2,14,17)

InChIKey

UOUCYDFSKNRSCD-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-2-pyrimidin-2-ylethanethioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 263.02838 Da
Monoisotopic Mass: 2.0
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]+	264.03566	155.2
[M+Na]+	286.01760	169.5
[M+NH4]+	281.06220	163.9
[M+K]+	301.99154	160.2
[M-H]-	262.02110	159.4
[M+Na-2H]-	284.00305	164.1
[M]+	263.02783	159.2
[M]-	263.02893	159.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe