CID 17750414

135207-07-7

Structural Information

Molecular Formula

C₅H₃ClF₃NS

SMILES

C1=C(N=C(S1)C(F)(F)F)CCl

InChI

InChI=1S/C5H3ClF3NS/c6-1-3-2-11-4(10-3)5(7,8)9/h2H,1H2

InChIKey

VTLLCMVJMVJQTJ-UHFFFAOYSA-N

Compound name

4-(chloromethyl)-2-(trifluoromethyl)-1,3-thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 200.96268 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]+	201.96996	130.9
[M+Na]+	223.95190	142.4
[M-H]-	199.95540	130.2
[M+NH4]+	218.99650	152.3
[M+K]+	239.92584	138.3
[M+H-H2O]+	183.95994	123.9
[M+HCOO]-	245.96088	141.7
[M+CH3COO]-	259.97653	178.9
[M+Na-2H]-	221.93735	133.1
[M]+	200.96213	131.0
[M]-	200.96323	131.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe