CID 138396410

Dtxsid40896429

Structural Information

Molecular Formula
C15H15F7O3S
SMILES
CC1=C(C=CC(=C1S(=O)CC(C)C)C(C(F)(F)F)(C(F)(F)F)F)C(=O)O
InChI
InChI=1S/C15H15F7O3S/c1-7(2)6-26(25)11-8(3)9(12(23)24)4-5-10(11)13(16,14(17,18)19)15(20,21)22/h4-5,7H,6H2,1-3H3,(H,23,24)
InChIKey
NPKUTOKUMQVOQM-UHFFFAOYSA-N
Compound name
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-(2-methylpropylsulfinyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

408.06302 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.07030 178.9
[M+Na]+ 431.05224 186.5
[M-H]- 407.05574 172.3
[M+NH4]+ 426.09684 189.4
[M+K]+ 447.02618 182.1
[M+H-H2O]+ 391.06028 167.8
[M+HCOO]- 453.06122 180.7
[M+CH3COO]- 467.07687 220.2
[M+Na-2H]- 429.03769 175.1
[M]+ 408.06247 172.9
[M]- 408.06357 172.9
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.