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 146.4
[M+Na]+ 276.97529 155.7
[M-H]- 252.97879 145.7
[M+NH4]+ 272.01989 165.1
[M+K]+ 292.94923 153.6
[M+H-H2O]+ 236.98333 139.5
[M+HCOO]- 298.98427 159.8
[M+CH3COO]- 312.99992 187.2
[M+Na-2H]- 274.96074 145.3
[M]+ 253.98552 146.9
[M]- 253.98662 146.9
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