CID 131751010

Chebi:140762

Structural Information

Molecular Formula
C15H15ClN2O5
SMILES
COC(=O)CC(=O)NC(CC1=CNC2=C1C(=CC=C2)Cl)C(=O)O
InChI
InChI=1S/C15H15ClN2O5/c1-23-13(20)6-12(19)18-11(15(21)22)5-8-7-17-10-4-2-3-9(16)14(8)10/h2-4,7,11,17H,5-6H2,1H3,(H,18,19)(H,21,22)
InChIKey
ITVFBZXHWIFZDX-UHFFFAOYSA-N
Compound name
3-(4-chloro-1H-indol-3-yl)-2-[(3-methoxy-3-oxopropanoyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

338.06696 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.07424 173.1
[M+Na]+ 361.05618 180.2
[M-H]- 337.05968 174.1
[M+NH4]+ 356.10078 187.2
[M+K]+ 377.03012 176.0
[M+H-H2O]+ 321.06422 167.3
[M+HCOO]- 383.06516 187.6
[M+CH3COO]- 397.08081 205.6
[M+Na-2H]- 359.04163 173.3
[M]+ 338.06641 177.6
[M]- 338.06751 177.6
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

No patent data available for this compound.