CID 38247

Brn 2779992

Structural Information

Molecular Formula
C13H10F3N3O4
SMILES
C1=CC(=CC=C1C#N)NC(=O)[C@H](CC(=O)O)NC(=O)C(F)(F)F
InChI
InChI=1S/C13H10F3N3O4/c14-13(15,16)12(23)19-9(5-10(20)21)11(22)18-8-3-1-7(6-17)2-4-8/h1-4,9H,5H2,(H,18,22)(H,19,23)(H,20,21)/t9-/m0/s1
InChIKey
KIGAPXNVLOREBY-VIFPVBQESA-N
Compound name
(3S)-4-(4-cyanoanilino)-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

329.06235 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.06963 172.3
[M+Na]+ 352.05157 178.2
[M-H]- 328.05507 169.9
[M+NH4]+ 347.09617 182.5
[M+K]+ 368.02551 176.4
[M+H-H2O]+ 312.05961 156.6
[M+HCOO]- 374.06055 185.5
[M+CH3COO]- 388.07620 218.6
[M+Na-2H]- 350.03702 171.5
[M]+ 329.06180 162.2
[M]- 329.06290 162.2
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