CID 125496856

4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-[(propan-2-yl)sulfanyl]benzoic acid

Structural Information

Molecular Formula
C14H13F7O2S
SMILES
CC1=C(C=CC(=C1SC(C)C)C(C(F)(F)F)(C(F)(F)F)F)C(=O)O
InChI
InChI=1S/C14H13F7O2S/c1-6(2)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
LJQYAZUPTSCPSX-UHFFFAOYSA-N
Compound name
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-propan-2-ylsulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

378.05246 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.05974 173.5
[M+Na]+ 401.04168 181.7
[M-H]- 377.04518 167.0
[M+NH4]+ 396.08628 185.3
[M+K]+ 417.01562 176.9
[M+H-H2O]+ 361.04972 162.4
[M+HCOO]- 423.05066 176.1
[M+CH3COO]- 437.06631 215.3
[M+Na-2H]- 399.02713 170.6
[M]+ 378.05191 167.0
[M]- 378.05301 167.0
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.