CID 11172622

Tert-butyl 5-formyl-1h-indole-1-carboxylate

Structural Information

Molecular Formula

C₁₄H₁₅NO₃

SMILES

CC(C)(C)OC(=O)N1C=CC2=C1C=CC(=C2)C=O

InChI

InChI=1S/C14H15NO3/c1-14(2,3)18-13(17)15-7-6-11-8-10(9-16)4-5-12(11)15/h4-9H,1-3H3

InChIKey

KDMYWOVAHWERQN-UHFFFAOYSA-N

Compound name

tert-butyl 5-formylindole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 146
Patents: 245.1052 Da
Monoisotopic Mass: 2.7
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]+	246.112476	155.1
[M+Na]+	268.094418	165.3
[M-H]-	244.097924	159.3
[M+NH4]+	263.139023	174.7
[M+K]+	284.068358	162.8
[M+H-H2O]+	228.102460	149.2
[M+HCOO]-	290.103401	177.3
[M+CH3COO]-	304.119051	192.0
[M+Na-2H]-	266.079866	160.6
[M]+	245.10465142	160.7
[M]-	245.10574858	160.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe