CID 125496635

Dtxsid00896400

Structural Information

Molecular Formula
C15H15F7O2S
SMILES
CC1=C(C=CC(=C1SC(C)(C)C)C(C(F)(F)F)(C(F)(F)F)F)C(=O)O
InChI
InChI=1S/C15H15F7O2S/c1-7-8(11(23)24)5-6-9(10(7)25-12(2,3)4)13(16,14(17,18)19)15(20,21)22/h5-6H,1-4H3,(H,23,24)
InChIKey
CYBKWPNQAIVNCQ-UHFFFAOYSA-N
Compound name
3-tert-butylsulfanyl-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

392.06808 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.07536 178.3
[M+Na]+ 415.05730 186.7
[M-H]- 391.06080 172.0
[M+NH4]+ 410.10190 189.8
[M+K]+ 431.03124 181.9
[M+H-H2O]+ 375.06534 167.5
[M+HCOO]- 437.06628 180.2
[M+CH3COO]- 451.08193 217.3
[M+Na-2H]- 413.04275 177.3
[M]+ 392.06753 171.9
[M]- 392.06863 171.9
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.