CID 6480963

(2s)-2-[[(2s)-2-amino-3-(3-fluorophenyl)propanoyl]amino]propanoic acid

Structural Information

Molecular Formula
C12H15FN2O3
SMILES
C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC(=CC=C1)F)N
InChI
InChI=1S/C12H15FN2O3/c1-7(12(17)18)15-11(16)10(14)6-8-3-2-4-9(13)5-8/h2-5,7,10H,6,14H2,1H3,(H,15,16)(H,17,18)/t7-,10-/m0/s1
InChIKey
KFBSGKGCCTYHEQ-XVKPBYJWSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

254.10667 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.11395 157.3
[M+Na]+ 277.09589 161.6
[M-H]- 253.09939 157.5
[M+NH4]+ 272.14049 172.2
[M+K]+ 293.06983 159.9
[M+H-H2O]+ 237.10393 149.6
[M+HCOO]- 299.10487 176.7
[M+CH3COO]- 313.12052 198.6
[M+Na-2H]- 275.08134 156.6
[M]+ 254.10612 153.3
[M]- 254.10722 153.3
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.