CID 124251934

(2e)-3-[2-(trifluoromethyl)thiophen-3-yl]prop-2-enoic acid

Structural Information

Molecular Formula
C8H5F3O2S
SMILES
C1=CSC(=C1/C=C/C(=O)O)C(F)(F)F
InChI
InChI=1S/C8H5F3O2S/c9-8(10,11)7-5(3-4-14-7)1-2-6(12)13/h1-4H,(H,12,13)/b2-1+
InChIKey
ZZQRDYCUDWPWSX-OWOJBTEDSA-N
Compound name
(E)-3-[2-(trifluoromethyl)thiophen-3-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.99623 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.003506 141.2
[M+Na]+ 244.985448 150.4
[M-H]- 220.988954 140.2
[M+NH4]+ 240.030053 161.2
[M+K]+ 260.959388 146.7
[M+H-H2O]+ 204.993490 134.2
[M+HCOO]- 266.994431 155.2
[M+CH3COO]- 281.010081 181.0
[M+Na-2H]- 242.970896 141.2
[M]+ 221.99568142 139.0
[M]- 221.99677858 139.0
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

No patent data available for this compound.