CID 688357

16626-02-1

Structural Information

Molecular Formula
C11H11FN2O2
SMILES
C1=CC2=C(C=C1F)C(=CN2)C[C@@H](C(=O)O)N
InChI
InChI=1S/C11H11FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1
InChIKey
INPQIVHQSQUEAJ-VIFPVBQESA-N
Compound name
(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

82
References

3544
Patents

222.08046 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.08774 145.7
[M+Na]+ 245.06968 154.4
[M-H]- 221.07318 145.3
[M+NH4]+ 240.11428 163.8
[M+K]+ 261.04362 149.9
[M+H-H2O]+ 205.07772 138.8
[M+HCOO]- 267.07866 165.4
[M+CH3COO]- 281.09431 186.4
[M+Na-2H]- 243.05513 148.6
[M]+ 222.07991 143.0
[M]- 222.08101 143.0
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