CID 155858683

2-(chloromethyl)-3-methyl-5-(trifluoromethyl)thiophene

Structural Information

Molecular Formula
C7H6ClF3S
SMILES
CC1=C(SC(=C1)C(F)(F)F)CCl
InChI
InChI=1S/C7H6ClF3S/c1-4-2-6(7(9,10)11)12-5(4)3-8/h2H,3H2,1H3
InChIKey
FCCLPHSQPWXVRN-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-3-methyl-5-(trifluoromethyl)thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.98308 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.99036 135.8
[M+Na]+ 236.97230 147.4
[M-H]- 212.97580 136.6
[M+NH4]+ 232.01690 158.4
[M+K]+ 252.94624 142.7
[M+H-H2O]+ 196.98034 129.8
[M+HCOO]- 258.98128 147.2
[M+CH3COO]- 272.99693 183.5
[M+Na-2H]- 234.95775 136.5
[M]+ 213.98253 136.6
[M]- 213.98363 136.6
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

No patent data available for this compound.