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

6
Patents

199.96744 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.974716 131.8
[M+Na]+ 222.956658 143.0
[M-H]- 198.960164 132.5
[M+NH4]+ 218.001263 154.7
[M+K]+ 238.930598 138.6
[M+H-H2O]+ 182.964700 125.7
[M+HCOO]- 244.965641 143.6
[M+CH3COO]- 258.981291 179.4
[M+Na-2H]- 220.942106 133.7
[M]+ 199.96689142 131.9
[M]- 199.96798858 131.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe