CID 138396401

Dtxsid80896408

Structural Information

Molecular Formula
C12H9F7O3S
SMILES
CC1=C(C=CC(=C1S(=O)C)C(C(F)(F)F)(C(F)(F)F)F)C(=O)O
InChI
InChI=1S/C12H9F7O3S/c1-5-6(9(20)21)3-4-7(8(5)23(2)22)10(13,11(14,15)16)12(17,18)19/h3-4H,1-2H3,(H,20,21)
InChIKey
UMLXVOGCYVWMHN-UHFFFAOYSA-N
Compound name
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-methylsulfinylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

366.01605 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.02333 167.0
[M+Na]+ 389.00527 176.1
[M-H]- 365.00877 160.9
[M+NH4]+ 384.04987 179.2
[M+K]+ 404.97921 171.8
[M+H-H2O]+ 349.01331 156.2
[M+HCOO]- 411.01425 170.7
[M+CH3COO]- 425.02990 210.7
[M+Na-2H]- 386.99072 165.4
[M]+ 366.01550 160.6
[M]- 366.01660 160.6
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.