CID 59358

Tifurac

Structural Information

Molecular Formula
C18H14O4S
SMILES
CSC1=CC=C(C=C1)C(=O)C2=C3C(=CC(=C2)CC(=O)O)C=CO3
InChI
InChI=1S/C18H14O4S/c1-23-14-4-2-12(3-5-14)17(21)15-9-11(10-16(19)20)8-13-6-7-22-18(13)15/h2-9H,10H2,1H3,(H,19,20)
InChIKey
WNYGTKAHASSKJM-UHFFFAOYSA-N
Compound name
2-[7-(4-methylsulfanylbenzoyl)-1-benzofuran-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

355
Patents

326.06128 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.06856 174.2
[M+Na]+ 349.05050 183.7
[M-H]- 325.05400 182.3
[M+NH4]+ 344.09510 189.8
[M+K]+ 365.02444 180.0
[M+H-H2O]+ 309.05854 168.1
[M+HCOO]- 371.05948 191.1
[M+CH3COO]- 385.07513 204.4
[M+Na-2H]- 347.03595 175.2
[M]+ 326.06073 181.2
[M]- 326.06183 181.2
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

No patent data available for this compound.