CID 50999120

1049677-40-8

Structural Information

Molecular Formula

C₁₄H₁₇NO₃

SMILES

CC(C)(C)OC(=O)N1CC2=C(C1)C(=CC=C2)C=O

InChI

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

InChIKey

YCQIZFKFFNQEMM-UHFFFAOYSA-N

Compound name

tert-butyl 4-formyl-1,3-dihydroisoindole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 247.12085 Da
Monoisotopic Mass: 1.6
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]+	248.128126	157.3
[M+Na]+	270.110068	165.5
[M-H]-	246.113574	160.7
[M+NH4]+	265.154673	176.6
[M+K]+	286.084008	163.3
[M+H-H2O]+	230.118110	151.5
[M+HCOO]-	292.119051	176.6
[M+CH3COO]-	306.134701	192.6
[M+Na-2H]-	268.095516	160.9
[M]+	247.12030142	160.0
[M]-	247.12139858	160.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe