CID 138396404

Dtxsid10896416

Structural Information

Molecular Formula
C13H11F7O3S
SMILES
CCS(=O)C1=C(C=CC(=C1C)C(=O)O)C(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C13H11F7O3S/c1-3-24(23)9-6(2)7(10(21)22)4-5-8(9)11(14,12(15,16)17)13(18,19)20/h4-5H,3H2,1-2H3,(H,21,22)
InChIKey
ZGWWTUUDEMTZJF-UHFFFAOYSA-N
Compound name
3-ethylsulfinyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

380.0317 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.03898 171.6
[M+Na]+ 403.02092 180.3
[M-H]- 379.02442 165.3
[M+NH4]+ 398.06552 183.3
[M+K]+ 418.99486 175.7
[M+H-H2O]+ 363.02896 160.6
[M+HCOO]- 425.02990 175.0
[M+CH3COO]- 439.04555 213.5
[M+Na-2H]- 401.00637 169.6
[M]+ 380.03115 165.5
[M]- 380.03225 165.5
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.