CID 11313330

Tert-butyl 6-bromo-3-formyl-1h-indole-1-carboxylate

Structural Information

Molecular Formula

C₁₄H₁₄BrNO₃

SMILES

CC(C)(C)OC(=O)N1C=C(C2=C1C=C(C=C2)Br)C=O

InChI

InChI=1S/C14H14BrNO3/c1-14(2,3)19-13(18)16-7-9(8-17)11-5-4-10(15)6-12(11)16/h4-8H,1-3H3

InChIKey

WDXGCKWHPVRYGA-UHFFFAOYSA-N

Compound name

tert-butyl 6-bromo-3-formylindole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 22
Patents: 323.01572 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	324.02300	166.7
[M+Na]+	346.00494	180.4
[M-H]-	322.00844	173.6
[M+NH4]+	341.04954	187.0
[M+K]+	361.97888	169.5
[M+H-H2O]+	306.01298	166.8
[M+HCOO]-	368.01392	186.3
[M+CH3COO]-	382.02957	202.3
[M+Na-2H]-	343.99039	172.3
[M]+	323.01517	190.7
[M]-	323.01627	190.7

Literature stripe

literature stripe

Patent stripe

patents stripe