CID 19620523

934127-20-5

Structural Information

Molecular Formula
C12H8ClFO3S
SMILES
C1=CC(=C(C=C1F)Cl)OCC2=CC=C(S2)C(=O)O
InChI
InChI=1S/C12H8ClFO3S/c13-9-5-7(14)1-3-10(9)17-6-8-2-4-11(18-8)12(15)16/h1-5H,6H2,(H,15,16)
InChIKey
ZGFFSPKCSZGCAQ-UHFFFAOYSA-N
Compound name
5-[(2-chloro-4-fluorophenoxy)methyl]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.98666 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.99394 157.0
[M+Na]+ 308.97588 167.5
[M-H]- 284.97938 162.4
[M+NH4]+ 304.02048 175.6
[M+K]+ 324.94982 162.0
[M+H-H2O]+ 268.98392 151.4
[M+HCOO]- 330.98486 170.5
[M+CH3COO]- 345.00051 193.0
[M+Na-2H]- 306.96133 156.3
[M]+ 285.98611 162.0
[M]- 285.98721 162.0
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.