CID 138396399

3-[(butan-2-yl)sulfanyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid

Structural Information

Molecular Formula
C15H15F7O2S
SMILES
CCC(C)SC1=C(C=CC(=C1C)C(=O)O)C(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C15H15F7O2S/c1-4-7(2)25-11-8(3)9(12(23)24)5-6-10(11)13(16,14(17,18)19)15(20,21)22/h5-7H,4H2,1-3H3,(H,23,24)
InChIKey
DMUDOWYIYPORNE-UHFFFAOYSA-N
Compound name
3-butan-2-ylsulfanyl-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

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.07536 178.1
[M+Na]+ 415.05730 185.8
[M-H]- 391.06080 171.4
[M+NH4]+ 410.10190 189.3
[M+K]+ 431.03124 180.9
[M+H-H2O]+ 375.06534 166.8
[M+HCOO]- 437.06628 180.4
[M+CH3COO]- 451.08193 218.1
[M+Na-2H]- 413.04275 174.7
[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.