CID 300167

13480-96-1

Structural Information

Molecular Formula

C₇H₉ClN₂S

SMILES

CCSC1=NC=C(C(=N1)Cl)C

InChI

InChI=1S/C7H9ClN2S/c1-3-11-7-9-4-5(2)6(8)10-7/h4H,3H2,1-2H3

InChIKey

PHKSIZQWMQKMPG-UHFFFAOYSA-N

Compound name

4-chloro-2-ethylsulfanyl-5-methylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 188.0175 Da
Monoisotopic Mass: 2.7
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]+	189.02478	133.6
[M+Na]+	211.00672	144.7
[M-H]-	187.01022	135.3
[M+NH4]+	206.05132	152.8
[M+K]+	226.98066	140.4
[M+H-H2O]+	171.01476	127.8
[M+HCOO]-	233.01570	146.3
[M+CH3COO]-	247.03135	180.7
[M+Na-2H]-	208.99217	137.5
[M]+	188.01695	138.3
[M]-	188.01805	138.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe