CID 54573538

2-(chloromethyl)-5-(trifluoromethyl)thiophene

Structural Information

Molecular Formula
C6H4ClF3S
SMILES
C1=C(SC(=C1)C(F)(F)F)CCl
InChI
InChI=1S/C6H4ClF3S/c7-3-4-1-2-5(11-4)6(8,9)10/h1-2H,3H2
InChIKey
ZYZQOSHCVOEGJN-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-5-(trifluoromethyl)thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

199.96744 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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