CID 20550581

2108118-84-7

Structural Information

Molecular Formula
C12H13ClN2O2
SMILES
COC(=O)C(CC1=CNC2=C1C=CC(=C2)Cl)N
InChI
InChI=1S/C12H13ClN2O2/c1-17-12(16)10(14)4-7-6-15-11-5-8(13)2-3-9(7)11/h2-3,5-6,10,15H,4,14H2,1H3
InChIKey
AZUIHHFJJLNGRQ-UHFFFAOYSA-N
Compound name
methyl 2-amino-3-(6-chloro-1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

252.06656 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.07384 154.6
[M+Na]+ 275.05578 164.1
[M-H]- 251.05928 156.6
[M+NH4]+ 270.10038 173.2
[M+K]+ 291.02972 158.9
[M+H-H2O]+ 235.06382 149.0
[M+HCOO]- 297.06476 171.9
[M+CH3COO]- 311.08041 192.2
[M+Na-2H]- 273.04123 157.5
[M]+ 252.06601 157.2
[M]- 252.06711 157.2
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

patents stripe