CID 138396405

Dtxsid90896419

Structural Information

Molecular Formula
C14H13F7O3S
SMILES
CC1=C(C=CC(=C1S(=O)C(C)C)C(C(F)(F)F)(C(F)(F)F)F)C(=O)O
InChI
InChI=1S/C14H13F7O3S/c1-6(2)25(24)10-7(3)8(11(22)23)4-5-9(10)12(15,13(16,17)18)14(19,20)21/h4-6H,1-3H3,(H,22,23)
InChIKey
YKMRUYHMRZBFEE-UHFFFAOYSA-N
Compound name
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-propan-2-ylsulfinylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

394.04736 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.05464 174.3
[M+Na]+ 417.03658 182.3
[M-H]- 393.04008 167.9
[M+NH4]+ 412.08118 185.3
[M+K]+ 433.01052 178.1
[M+H-H2O]+ 377.04462 163.4
[M+HCOO]- 439.04556 176.4
[M+CH3COO]- 453.06121 217.3
[M+Na-2H]- 415.02203 171.0
[M]+ 394.04681 168.0
[M]- 394.04791 168.0
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.