CID 2473194

781626-95-7

Structural Information

Molecular Formula
C10H10F3NO5S
SMILES
C1=CC(=CC=C1OC(F)(F)F)S(=O)(=O)NCCC(=O)O
InChI
InChI=1S/C10H10F3NO5S/c11-10(12,13)19-7-1-3-8(4-2-7)20(17,18)14-6-5-9(15)16/h1-4,14H,5-6H2,(H,15,16)
InChIKey
QXNDNTYCVWRFGZ-UHFFFAOYSA-N
Compound name
3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.02316 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.03044 160.4
[M+Na]+ 336.01238 167.4
[M-H]- 312.01588 158.6
[M+NH4]+ 331.05698 173.9
[M+K]+ 351.98632 164.2
[M+H-H2O]+ 296.02042 151.6
[M+HCOO]- 358.02136 173.0
[M+CH3COO]- 372.03701 198.7
[M+Na-2H]- 333.99783 163.8
[M]+ 313.02261 160.1
[M]- 313.02371 160.1
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

No patent data available for this compound.