CID 2777710

2-[3-(trifluoromethyl)benzenesulfonamido]propanoic acid

Structural Information

Molecular Formula
C10H10F3NO4S
SMILES
CC(C(=O)O)NS(=O)(=O)C1=CC=CC(=C1)C(F)(F)F
InChI
InChI=1S/C10H10F3NO4S/c1-6(9(15)16)14-19(17,18)8-4-2-3-7(5-8)10(11,12)13/h2-6,14H,1H3,(H,15,16)
InChIKey
OZVPEEXYQQFKJL-UHFFFAOYSA-N
Compound name
2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

297.02826 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.035536 156.8
[M+Na]+ 320.017478 163.8
[M-H]- 296.020984 155.2
[M+NH4]+ 315.062083 171.0
[M+K]+ 335.991418 160.6
[M+H-H2O]+ 280.025520 148.5
[M+HCOO]- 342.026461 168.2
[M+CH3COO]- 356.042111 197.4
[M+Na-2H]- 318.002926 158.9
[M]+ 297.02771142 154.6
[M]- 297.02880858 154.6
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