CID 138396415

Dtxsid70896437

Structural Information

Molecular Formula
C15H15F7O3S
SMILES
CCCCS(=O)C1=C(C=CC(=C1C)C(=O)O)C(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C15H15F7O3S/c1-3-4-7-26(25)11-8(2)9(12(23)24)5-6-10(11)13(16,14(17,18)19)15(20,21)22/h5-6H,3-4,7H2,1-2H3,(H,23,24)
InChIKey
NOCFTMQAASCYOT-UHFFFAOYSA-N
Compound name
3-butylsulfinyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

408.06302 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.07030 180.8
[M+Na]+ 431.05224 188.6
[M-H]- 407.05574 174.1
[M+NH4]+ 426.09684 191.3
[M+K]+ 447.02618 183.6
[M+H-H2O]+ 391.06028 169.4
[M+HCOO]- 453.06122 183.5
[M+CH3COO]- 467.07687 219.3
[M+Na-2H]- 429.03769 177.8
[M]+ 408.06247 175.4
[M]- 408.06357 175.4
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.