CID 125496890

Dtxsid70896396

Structural Information

Molecular Formula
C14H13F7O2S
SMILES
CCC1=C(C=CC(=C1SCC)C(C(F)(F)F)(C(F)(F)F)F)C(=O)O
InChI
InChI=1S/C14H13F7O2S/c1-3-7-8(11(22)23)5-6-9(10(7)24-4-2)12(15,13(16,17)18)14(19,20)21/h5-6H,3-4H2,1-2H3,(H,22,23)
InChIKey
NAHRLDLWXIFVMJ-UHFFFAOYSA-N
Compound name
2-ethyl-3-ethylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

378.05246 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.05974 175.1
[M+Na]+ 401.04168 183.6
[M-H]- 377.04518 168.6
[M+NH4]+ 396.08628 187.0
[M+K]+ 417.01562 178.2
[M+H-H2O]+ 361.04972 163.8
[M+HCOO]- 423.05066 178.7
[M+CH3COO]- 437.06631 214.4
[M+Na-2H]- 399.02713 173.1
[M]+ 378.05191 169.2
[M]- 378.05301 169.2
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.