CID 125497259

Dtxsid70896417

Structural Information

Molecular Formula
C12H9F7O4S
SMILES
CC1=C(C=CC(=C1S(=O)(=O)C)C(C(F)(F)F)(C(F)(F)F)F)C(=O)O
InChI
InChI=1S/C12H9F7O4S/c1-5-6(9(20)21)3-4-7(8(5)24(2,22)23)10(13,11(14,15)16)12(17,18)19/h3-4H,1-2H3,(H,20,21)
InChIKey
YLRHMZZOLAUGTI-UHFFFAOYSA-N
Compound name
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-methylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

382.011 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.01828 170.0
[M+Na]+ 405.00022 179.6
[M-H]- 381.00372 164.1
[M+NH4]+ 400.04482 181.4
[M+K]+ 420.97416 175.4
[M+H-H2O]+ 365.00826 159.4
[M+HCOO]- 427.00920 173.6
[M+CH3COO]- 441.02485 211.6
[M+Na-2H]- 402.98567 171.1
[M]+ 382.01045 164.1
[M]- 382.01155 164.1
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.