CID 125497085

Dtxsid60896406

Structural Information

Molecular Formula
C15H15F7O2S
SMILES
CCCCSC1=C(C=CC(=C1C)C(=O)O)C(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C15H15F7O2S/c1-3-4-7-25-11-8(2)9(12(23)24)5-6-10(11)13(16,14(17,18)19)15(20,21)22/h5-6H,3-4,7H2,1-2H3,(H,23,24)
InChIKey
UYFUBWJKEUQVTN-UHFFFAOYSA-N
Compound name
3-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

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.07536 179.6
[M+Na]+ 415.05730 187.7
[M-H]- 391.06080 172.9
[M+NH4]+ 410.10190 191.0
[M+K]+ 431.03124 182.1
[M+H-H2O]+ 375.06534 168.1
[M+HCOO]- 437.06628 182.9
[M+CH3COO]- 451.08193 217.3
[M+Na-2H]- 413.04275 177.2
[M]+ 392.06753 174.0
[M]- 392.06863 174.0
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.