CID 68616705

1-tert-butyl 2-methyl 6-bromo-1h-indole-1,2-dicarboxylate

Structural Information

Molecular Formula
C15H16BrNO4
SMILES
CC(C)(C)OC(=O)N1C(=CC2=C1C=C(C=C2)Br)C(=O)OC
InChI
InChI=1S/C15H16BrNO4/c1-15(2,3)21-14(19)17-11-8-10(16)6-5-9(11)7-12(17)13(18)20-4/h5-8H,1-4H3
InChIKey
DICQTQLIDQCAQW-UHFFFAOYSA-N
Compound name
1-O-tert-butyl 2-O-methyl 6-bromoindole-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

353.02628 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.03356 173.8
[M+Na]+ 376.01550 186.6
[M-H]- 352.01900 180.6
[M+NH4]+ 371.06010 192.8
[M+K]+ 391.98944 176.6
[M+H-H2O]+ 336.02354 173.7
[M+HCOO]- 398.02448 192.3
[M+CH3COO]- 412.04013 207.2
[M+Na-2H]- 374.00095 177.9
[M]+ 353.02573 198.7
[M]- 353.02683 198.7
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