CID 72213188

5-(trifluoromethyl)thiophene-2-carbaldehyde

Structural Information

Molecular Formula
C6H3F3OS
SMILES
C1=C(SC(=C1)C(F)(F)F)C=O
InChI
InChI=1S/C6H3F3OS/c7-6(8,9)5-2-1-4(3-10)11-5/h1-3H
InChIKey
DIFPFGFTRSMNNU-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)thiophene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

179.98567 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.992946 128.8
[M+Na]+ 202.974888 139.5
[M-H]- 178.978394 129.5
[M+NH4]+ 198.019493 151.5
[M+K]+ 218.948828 136.9
[M+H-H2O]+ 162.982930 122.0
[M+HCOO]- 224.983871 145.6
[M+CH3COO]- 238.999521 176.5
[M+Na-2H]- 200.960336 131.2
[M]+ 179.98512142 127.8
[M]- 179.98621858 127.8
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