CID 24274701

929028-43-3

Structural Information

Molecular Formula
C7H3F3O3S
SMILES
C1=C(SC(=C1)C(=O)O)C(=O)C(F)(F)F
InChI
InChI=1S/C7H3F3O3S/c8-7(9,10)5(11)3-1-2-4(14-3)6(12)13/h1-2H,(H,12,13)
InChIKey
CMNFOQDCQDBAGO-UHFFFAOYSA-N
Compound name
5-(2,2,2-trifluoroacetyl)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

223.9755 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.98278 139.5
[M+Na]+ 246.96472 148.6
[M-H]- 222.96822 138.7
[M+NH4]+ 242.00932 159.2
[M+K]+ 262.93866 146.1
[M+H-H2O]+ 206.97276 132.6
[M+HCOO]- 268.97370 153.0
[M+CH3COO]- 282.98935 181.6
[M+Na-2H]- 244.95017 139.2
[M]+ 223.97495 137.9
[M]- 223.97605 137.9
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