CID 125496599

Dtxsid00896389

Structural Information

Molecular Formula
C12H9F7O2S
SMILES
CC1=C(C=CC(=C1SC)C(C(F)(F)F)(C(F)(F)F)F)C(=O)O
InChI
InChI=1S/C12H9F7O2S/c1-5-6(9(20)21)3-4-7(8(5)22-2)10(13,11(14,15)16)12(17,18)19/h3-4H,1-2H3,(H,20,21)
InChIKey
BWHCIIWTBRIJMZ-UHFFFAOYSA-N
Compound name
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-3-methylsulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

350.02115 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.02843 165.9
[M+Na]+ 373.01037 175.3
[M-H]- 349.01387 159.8
[M+NH4]+ 368.05497 179.0
[M+K]+ 388.98431 170.4
[M+H-H2O]+ 333.01841 155.0
[M+HCOO]- 395.01935 170.2
[M+CH3COO]- 409.03500 208.6
[M+Na-2H]- 370.99582 164.9
[M]+ 350.02060 159.3
[M]- 350.02170 159.3
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.