CID 118938112

2-(trifluoromethyl)thiophene-3-carbaldehyde

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

179.98567 Da
Monoisotopic Mass

2.0
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

No literature data available for this compound.

Patent stripe

patents stripe