CID 2769441

3-(trifluoromethyl)thiophene

Structural Information

Molecular Formula
C5H3F3S
SMILES
C1=CSC=C1C(F)(F)F
InChI
InChI=1S/C5H3F3S/c6-5(7,8)4-1-2-9-3-4/h1-3H
InChIKey
CORHGUPIEQAJDV-UHFFFAOYSA-N
Compound name
3-(trifluoromethyl)thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

771
Patents

151.99075 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.99803 122.1
[M+Na]+ 174.97997 132.2
[M-H]- 150.98347 122.6
[M+NH4]+ 170.02457 145.7
[M+K]+ 190.95391 130.0
[M+H-H2O]+ 134.98801 115.2
[M+HCOO]- 196.98895 138.8
[M+CH3COO]- 211.00460 171.5
[M+Na-2H]- 172.96542 125.4
[M]+ 151.99020 119.6
[M]- 151.99130 119.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe