CID 184226

Ethyl 5-(acetyloxy)-6-bromo-2-(bromomethyl)-1-methyl-1h-indole-3-carboxylate

Structural Information

Molecular Formula
C15H15Br2NO4
SMILES
CCOC(=O)C1=C(N(C2=CC(=C(C=C21)OC(=O)C)Br)C)CBr
InChI
InChI=1S/C15H15Br2NO4/c1-4-21-15(20)14-9-5-13(22-8(2)19)10(17)6-11(9)18(3)12(14)7-16/h5-6H,4,7H2,1-3H3
InChIKey
MESMQGKAVXOGHJ-UHFFFAOYSA-N
Compound name
ethyl 5-acetyloxy-6-bromo-2-(bromomethyl)-1-methylindole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

430.93677 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.94405 169.8
[M+Na]+ 453.92599 181.8
[M-H]- 429.92949 176.9
[M+NH4]+ 448.97059 186.5
[M+K]+ 469.89993 167.3
[M+H-H2O]+ 413.93403 177.0
[M+HCOO]- 475.93497 184.6
[M+CH3COO]- 489.95062 222.8
[M+Na-2H]- 451.91144 172.3
[M]+ 430.93622 209.7
[M]- 430.93732 209.7
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