CID 21865437

879887-32-8

Structural Information

Molecular Formula

C₁₄H₁₇NO₃

SMILES

CC(C)(C)OC(=O)N1CCC2=C1C=CC(=C2)C=O

InChI

InChI=1S/C14H17NO3/c1-14(2,3)18-13(17)15-7-6-11-8-10(9-16)4-5-12(11)15/h4-5,8-9H,6-7H2,1-3H3

InChIKey

BXALJGGFHGKPIM-UHFFFAOYSA-N

Compound name

tert-butyl 5-formyl-2,3-dihydroindole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 247.12085 Da
Monoisotopic Mass: 2.2
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]+	248.12813	157.3
[M+Na]+	270.11007	165.5
[M-H]-	246.11357	160.7
[M+NH4]+	265.15467	176.6
[M+K]+	286.08401	163.3
[M+H-H2O]+	230.11811	151.5
[M+HCOO]-	292.11905	176.6
[M+CH3COO]-	306.13470	192.6
[M+Na-2H]-	268.09552	160.9
[M]+	247.12030	160.0
[M]-	247.12140	160.0

Literature stripe

literature stripe

Patent stripe

patents stripe