CID 125496863

2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(2-methylpropyl)sulfanyl]benzoic acid

Structural Information

Molecular Formula
C16H17F7O2S
SMILES
CCC1=C(C=CC(=C1SCC(C)C)C(C(F)(F)F)(C(F)(F)F)F)C(=O)O
InChI
InChI=1S/C16H17F7O2S/c1-4-9-10(13(24)25)5-6-11(12(9)26-7-8(2)3)14(17,15(18,19)20)16(21,22)23/h5-6,8H,4,7H2,1-3H3,(H,24,25)
InChIKey
LUCAYPQGWNVYFO-UHFFFAOYSA-N
Compound name
2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(2-methylpropylsulfanyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

406.08374 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.09102 182.6
[M+Na]+ 429.07296 190.0
[M-H]- 405.07646 175.8
[M+NH4]+ 424.11756 193.4
[M+K]+ 445.04690 184.8
[M+H-H2O]+ 389.08100 171.2
[M+HCOO]- 451.08194 184.6
[M+CH3COO]- 465.09759 221.0
[M+Na-2H]- 427.05841 178.8
[M]+ 406.08319 176.8
[M]- 406.08429 176.8
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.