CID 697840

612043-43-3

Structural Information

Molecular Formula
C10H9ClF3NO4S
SMILES
C1=CC(=C(C=C1S(=O)(=O)NCCC(=O)O)C(F)(F)F)Cl
InChI
InChI=1S/C10H9ClF3NO4S/c11-8-2-1-6(5-7(8)10(12,13)14)20(18,19)15-4-3-9(16)17/h1-2,5,15H,3-4H2,(H,16,17)
InChIKey
LESWHGIWOFMIHL-UHFFFAOYSA-N
Compound name
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.9893 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.99658 160.9
[M+Na]+ 353.97852 169.7
[M-H]- 329.98202 159.8
[M+NH4]+ 349.02312 175.1
[M+K]+ 369.95246 164.2
[M+H-H2O]+ 313.98656 153.8
[M+HCOO]- 375.98750 169.0
[M+CH3COO]- 390.00315 201.5
[M+Na-2H]- 351.96397 163.3
[M]+ 330.98875 161.8
[M]- 330.98985 161.8
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.