CID 15956442

Chembl377217

Structural Information

Molecular Formula
C13H14BrNO3
SMILES
CCOC(=O)CC1(C2=C(C=CC(=C2)Br)NC1=O)C
InChI
InChI=1S/C13H14BrNO3/c1-3-18-11(16)7-13(2)9-6-8(14)4-5-10(9)15-12(13)17/h4-6H,3,7H2,1-2H3,(H,15,17)
InChIKey
GDYKXEYJRQCRRI-UHFFFAOYSA-N
Compound name
ethyl 2-(5-bromo-3-methyl-2-oxo-1H-indol-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.01572 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.02300 161.9
[M+Na]+ 334.00494 174.2
[M-H]- 310.00844 166.8
[M+NH4]+ 329.04954 183.4
[M+K]+ 349.97888 162.5
[M+H-H2O]+ 294.01298 162.6
[M+HCOO]- 356.01392 179.2
[M+CH3COO]- 370.02957 198.2
[M+Na-2H]- 331.99039 166.3
[M]+ 311.01517 182.3
[M]- 311.01627 182.3
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

No patent data available for this compound.