CID 68226602

5-(methoxycarbonyl)-4-(trifluoromethyl)thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C8H5F3O4S
SMILES
COC(=O)C1=C(C=C(S1)C(=O)O)C(F)(F)F
InChI
InChI=1S/C8H5F3O4S/c1-15-7(14)5-3(8(9,10)11)2-4(16-5)6(12)13/h2H,1H3,(H,12,13)
InChIKey
JCYDFTMULJQTNS-UHFFFAOYSA-N
Compound name
5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

253.98607 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.99335 158.1
[M+Na]+ 276.97529 163.5
[M+NH4]+ 272.01989 161.8
[M+K]+ 292.94923 161.1
[M-H]- 252.97879 152.1
[M+Na-2H]- 274.96074 157.6
[M]+ 253.98552 157.0
[M]- 253.98662 157.0
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