CID 97054

7360-09-0

Structural Information

Molecular Formula
C13H15N3O3
SMILES
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)NCC(=O)O)N
InChI
InChI=1S/C13H15N3O3/c14-10(13(19)16-7-12(17)18)5-8-6-15-11-4-2-1-3-9(8)11/h1-4,6,10,15H,5,7,14H2,(H,16,19)(H,17,18)/t10-/m0/s1
InChIKey
UYKREHOKELZSPB-JTQLQIEISA-N
Compound name
2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

19
References

3329
Patents

261.11133 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.118606 157.7
[M+Na]+ 284.100548 163.4
[M-H]- 260.104054 158.0
[M+NH4]+ 279.145153 173.3
[M+K]+ 300.074488 159.8
[M+H-H2O]+ 244.108590 150.6
[M+HCOO]- 306.109531 178.1
[M+CH3COO]- 320.125181 195.5
[M+Na-2H]- 282.085996 160.3
[M]+ 261.11078142 155.7
[M]- 261.11187858 155.7
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