CID 40427164

1099597-82-6

Structural Information

Molecular Formula
C9H7F3O4S
SMILES
C1=CC(=CC=C1CC(=O)O)S(=O)(=O)C(F)(F)F
InChI
InChI=1S/C9H7F3O4S/c10-9(11,12)17(15,16)7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
InChIKey
FIEUCHICQSJBAU-UHFFFAOYSA-N
Compound name
2-[4-(trifluoromethylsulfonyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

268.0017 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.008976 149.1
[M+Na]+ 290.990918 157.9
[M-H]- 266.994424 147.9
[M+NH4]+ 286.035523 165.1
[M+K]+ 306.964858 154.4
[M+H-H2O]+ 250.998960 141.4
[M+HCOO]- 312.999901 161.0
[M+CH3COO]- 327.015551 188.5
[M+Na-2H]- 288.976366 152.2
[M]+ 268.00115142 148.1
[M]- 268.00224858 148.1
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

patents stripe