CID 697902

85845-02-9

Structural Information

Molecular Formula
C9H8F3NO4S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)NCC(=O)O)C(F)(F)F
InChI
InChI=1S/C9H8F3NO4S/c10-9(11,12)6-2-1-3-7(4-6)18(16,17)13-5-8(14)15/h1-4,13H,5H2,(H,14,15)
InChIKey
YSZHCOBVLXGMJQ-UHFFFAOYSA-N
Compound name
2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

21
Patents

283.0126 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.01988 153.0
[M+Na]+ 306.00182 160.8
[M-H]- 282.00532 151.5
[M+NH4]+ 301.04642 167.9
[M+K]+ 321.97576 157.1
[M+H-H2O]+ 266.00986 144.7
[M+HCOO]- 328.01080 165.8
[M+CH3COO]- 342.02645 193.5
[M+Na-2H]- 303.98727 156.6
[M]+ 283.01205 151.0
[M]- 283.01315 151.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe