CID 117798659

2-(chloromethyl)-4-(trifluoromethyl)thiophene

Structural Information

Molecular Formula

C₆H₄ClF₃S

SMILES

C1=C(SC=C1C(F)(F)F)CCl

InChI

InChI=1S/C6H4ClF3S/c7-2-5-1-4(3-11-5)6(8,9)10/h1,3H,2H2

InChIKey

TXMQIXZANVWTNS-UHFFFAOYSA-N

Compound name

2-(chloromethyl)-4-(trifluoromethyl)thiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 199.96744 Da
Monoisotopic Mass: 2.9
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]+	200.97472	131.8
[M+Na]+	222.95666	143.0
[M-H]-	198.96016	132.5
[M+NH4]+	218.00126	154.7
[M+K]+	238.93060	138.6
[M+H-H2O]+	182.96470	125.7
[M+HCOO]-	244.96564	143.6
[M+CH3COO]-	258.98129	179.4
[M+Na-2H]-	220.94211	133.7
[M]+	199.96689	131.9
[M]-	199.96799	131.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe