CID 2783093

115957-22-7

Structural Information

Molecular Formula
C9H8F3NO3S
SMILES
C1=CSC(=C1)C(CC(=O)O)NC(=O)C(F)(F)F
InChI
InChI=1S/C9H8F3NO3S/c10-9(11,12)8(16)13-5(4-7(14)15)6-2-1-3-17-6/h1-3,5H,4H2,(H,13,16)(H,14,15)
InChIKey
LAPSEFLUNMVPQL-UHFFFAOYSA-N
Compound name
3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.0177 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.02498 153.2
[M+Na]+ 290.00692 159.3
[M-H]- 266.01042 151.5
[M+NH4]+ 285.05152 170.3
[M+K]+ 305.98086 156.7
[M+H-H2O]+ 250.01496 145.1
[M+HCOO]- 312.01590 165.9
[M+CH3COO]- 326.03155 191.5
[M+Na-2H]- 287.99237 151.9
[M]+ 267.01715 150.3
[M]- 267.01825 150.3
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

No patent data available for this compound.