CID 11333711

129822-49-7

Structural Information

Molecular Formula

C₁₄H₁₇NO₂

SMILES

CC1=CC2=C(C=C1)N(C=C2)C(=O)OC(C)(C)C

InChI

InChI=1S/C14H17NO2/c1-10-5-6-12-11(9-10)7-8-15(12)13(16)17-14(2,3)4/h5-9H,1-4H3

InChIKey

NSPCCUXHOQOAJQ-UHFFFAOYSA-N

Compound name

tert-butyl 5-methylindole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 231.12593 Da
Monoisotopic Mass: 3.6
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]+	232.133206	153.2
[M+Na]+	254.115148	163.3
[M-H]-	230.118654	157.4
[M+NH4]+	249.159753	173.6
[M+K]+	270.089088	160.7
[M+H-H2O]+	214.123190	147.4
[M+HCOO]-	276.124131	175.0
[M+CH3COO]-	290.139781	190.8
[M+Na-2H]-	252.100596	158.6
[M]+	231.12538142	158.0
[M]-	231.12647858	158.0

Literature stripe

literature stripe

Patent stripe

patents stripe