CID 57259478

4-(trifluoromethyl)thiophene-2-carbaldehyde

Structural Information

Molecular Formula
C6H3F3OS
SMILES
C1=C(SC=C1C(F)(F)F)C=O
InChI
InChI=1S/C6H3F3OS/c7-6(8,9)4-1-5(2-10)11-3-4/h1-3H
InChIKey
BRJDFNMABHVXNZ-UHFFFAOYSA-N
Compound name
4-(trifluoromethyl)thiophene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
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

No literature data available for this compound.

Patent stripe

patents stripe