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]+ 180.99295 128.8
[M+Na]+ 202.97489 139.5
[M-H]- 178.97839 129.5
[M+NH4]+ 198.01949 151.5
[M+K]+ 218.94883 136.9
[M+H-H2O]+ 162.98293 122.0
[M+HCOO]- 224.98387 145.6
[M+CH3COO]- 238.99952 176.5
[M+Na-2H]- 200.96034 131.2
[M]+ 179.98512 127.8
[M]- 179.98622 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