CID 125496875

Dtxsid70896391

Structural Information

Molecular Formula
C13H11F7O2S
SMILES
CCC1=C(C=CC(=C1SC)C(C(F)(F)F)(C(F)(F)F)F)C(=O)O
InChI
InChI=1S/C13H11F7O2S/c1-3-6-7(10(21)22)4-5-8(9(6)23-2)11(14,12(15,16)17)13(18,19)20/h4-5H,3H2,1-2H3,(H,21,22)
InChIKey
MKXUBDUGXDCTII-UHFFFAOYSA-N
Compound name
2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methylsulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

364.0368 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.04408 170.5
[M+Na]+ 387.02602 179.4
[M-H]- 363.02952 164.2
[M+NH4]+ 382.07062 183.0
[M+K]+ 402.99996 174.3
[M+H-H2O]+ 347.03406 159.4
[M+HCOO]- 409.03500 174.5
[M+CH3COO]- 423.05065 211.5
[M+Na-2H]- 385.01147 169.0
[M]+ 364.03625 164.2
[M]- 364.03735 164.2
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.