CID 11085762

142994-05-6

Structural Information

Molecular Formula
C9H7F3O2S
SMILES
CSC1=C(C=CC(=C1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C9H7F3O2S/c1-15-7-4-5(9(10,11)12)2-3-6(7)8(13)14/h2-4H,1H3,(H,13,14)
InChIKey
VAFHTUOXGAZOQY-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-4-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

142
Patents

236.01189 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.019166 142.9
[M+Na]+ 259.001108 152.1
[M-H]- 235.004614 141.9
[M+NH4]+ 254.045713 160.8
[M+K]+ 274.975048 148.3
[M+H-H2O]+ 219.009150 135.3
[M+HCOO]- 281.010091 155.5
[M+CH3COO]- 295.025741 186.7
[M+Na-2H]- 256.986556 144.0
[M]+ 236.01134142 141.4
[M]- 236.01243858 141.4
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

patents stripe