CID 125496642

Dtxsid20896427

Structural Information

Molecular Formula
C14H13F7O4S
SMILES
CC1=C(C=CC(=C1S(=O)(=O)C(C)C)C(C(F)(F)F)(C(F)(F)F)F)C(=O)O
InChI
InChI=1S/C14H13F7O4S/c1-6(2)26(24,25)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
DHRYMCIAADJXIM-UHFFFAOYSA-N
Compound name
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-propan-2-ylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

410.04227 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.04955 176.8
[M+Na]+ 433.03149 185.3
[M-H]- 409.03499 170.6
[M+NH4]+ 428.07609 187.1
[M+K]+ 449.00543 181.3
[M+H-H2O]+ 393.03953 166.2
[M+HCOO]- 455.04047 178.8
[M+CH3COO]- 469.05612 218.2
[M+Na-2H]- 431.01694 176.3
[M]+ 410.04172 171.1
[M]- 410.04282 171.1
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.