CID 40418762

367453-01-8

Structural Information

Molecular Formula
C12H12N2O3
SMILES
C1=CC=C2C(=C1)C(=CN2C=O)C[C@H](C(=O)O)N
InChI
InChI=1S/C12H12N2O3/c13-10(12(16)17)5-8-6-14(7-15)11-4-2-1-3-9(8)11/h1-4,6-7,10H,5,13H2,(H,16,17)/t10-/m1/s1
InChIKey
KRUDZOGZZBVSHD-SNVBAGLBSA-N
Compound name
(2R)-2-amino-3-(1-formylindol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

232.0848 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.09208 149.5
[M+Na]+ 255.07402 158.2
[M-H]- 231.07752 151.7
[M+NH4]+ 250.11862 167.8
[M+K]+ 271.04796 154.9
[M+H-H2O]+ 215.08206 143.0
[M+HCOO]- 277.08300 171.8
[M+CH3COO]- 291.09865 190.5
[M+Na-2H]- 253.05947 153.0
[M]+ 232.08425 150.8
[M]- 232.08535 150.8
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