CID 78358301

1401318-10-2

Structural Information

Molecular Formula

C₇H₈Cl₂N₂S

SMILES

CCCSC1=NC(=CC(=N1)Cl)Cl

InChI

InChI=1S/C7H8Cl2N2S/c1-2-3-12-7-10-5(8)4-6(9)11-7/h4H,2-3H2,1H3

InChIKey

GJSKUPWUDKTHHN-UHFFFAOYSA-N

Compound name

4,6-dichloro-2-propylsulfanylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 221.97853 Da
Monoisotopic Mass: 3.9
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]+	222.98581	138.5
[M+Na]+	244.96775	149.5
[M-H]-	220.97125	139.4
[M+NH4]+	240.01235	156.6
[M+K]+	260.94169	144.2
[M+H-H2O]+	204.97579	133.2
[M+HCOO]-	266.97673	146.0
[M+CH3COO]-	280.99238	185.4
[M+Na-2H]-	242.95320	141.7
[M]+	221.97798	143.7
[M]-	221.97908	143.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe