CID 125496880

Dtxsid30896438

Structural Information

Molecular Formula
C14H13F7O4S
SMILES
CCCS(=O)(=O)C1=C(C=CC(=C1C)C(=O)O)C(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C14H13F7O4S/c1-3-6-26(24,25)10-7(2)8(11(22)23)4-5-9(10)12(15,13(16,17)18)14(19,20)21/h4-5H,3,6H2,1-2H3,(H,22,23)
InChIKey
MOMULFNXMSGBHM-UHFFFAOYSA-N
Compound name
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-propylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

410.04227 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.04955 179.1
[M+Na]+ 433.03149 187.8
[M-H]- 409.03499 172.8
[M+NH4]+ 428.07609 189.4
[M+K]+ 449.00543 183.2
[M+H-H2O]+ 393.03953 168.2
[M+HCOO]- 455.04047 182.0
[M+CH3COO]- 469.05612 217.4
[M+Na-2H]- 431.01694 179.3
[M]+ 410.04172 173.9
[M]- 410.04282 173.9
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.