CID 17832095

474678-09-6

Structural Information

Molecular Formula

C₆H₉ClN₂S

SMILES

CC(C)C1=NSC(=N1)CCl

InChI

InChI=1S/C6H9ClN2S/c1-4(2)6-8-5(3-7)10-9-6/h4H,3H2,1-2H3

InChIKey

DRNZTLAPFKRHIN-UHFFFAOYSA-N

Compound name

5-(chloromethyl)-3-propan-2-yl-1,2,4-thiadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 176.0175 Da
Monoisotopic Mass: 2.3
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]+	177.024776	133.2
[M+Na]+	199.006718	143.7
[M-H]-	175.010224	134.9
[M+NH4]+	194.051323	154.4
[M+K]+	214.980658	140.6
[M+H-H2O]+	159.014760	127.6
[M+HCOO]-	221.015701	146.0
[M+CH3COO]-	235.031351	177.5
[M+Na-2H]-	196.992166	134.5
[M]+	176.01695142	137.4
[M]-	176.01804858	137.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe