CID 3413602

6525-46-8

Structural Information

Molecular Formula
C11H11N3O4
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C(=CN2)CC(C(=O)O)N
InChI
InChI=1S/C11H11N3O4/c12-9(11(15)16)3-6-5-13-10-2-1-7(14(17)18)4-8(6)10/h1-2,4-5,9,13H,3,12H2,(H,15,16)
InChIKey
XKDUODGOACYEEU-UHFFFAOYSA-N
Compound name
2-amino-3-(5-nitro-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

132
Patents

249.07495 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.08223 149.3
[M+Na]+ 272.06417 155.8
[M-H]- 248.06767 150.2
[M+NH4]+ 267.10877 165.0
[M+K]+ 288.03811 148.4
[M+H-H2O]+ 232.07221 147.4
[M+HCOO]- 294.07315 171.0
[M+CH3COO]- 308.08880 184.4
[M+Na-2H]- 270.04962 155.0
[M]+ 249.07440 146.2
[M]- 249.07550 146.2
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