CID 16227727

929975-30-4

Structural Information

Molecular Formula
C13H9FO2S
SMILES
C1=CC(=CC=C1C2=CC=C(S2)/C=C/C(=O)O)F
InChI
InChI=1S/C13H9FO2S/c14-10-3-1-9(2-4-10)12-7-5-11(17-12)6-8-13(15)16/h1-8H,(H,15,16)/b8-6+
InChIKey
XTWCWHWCDDPEAK-SOFGYWHQSA-N
Compound name
(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

248.03073 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.03801 152.5
[M+Na]+ 271.01995 161.7
[M-H]- 247.02345 157.4
[M+NH4]+ 266.06455 171.6
[M+K]+ 286.99389 156.4
[M+H-H2O]+ 231.02799 145.9
[M+HCOO]- 293.02893 170.2
[M+CH3COO]- 307.04458 187.6
[M+Na-2H]- 269.00540 152.0
[M]+ 248.03018 153.2
[M]- 248.03128 153.2
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