CID 22951486

643759-58-4

Structural Information

Molecular Formula

C₁₀H₁₇NO₂

SMILES

CC1=CCN(C1)C(=O)OC(C)(C)C

InChI

InChI=1S/C10H17NO2/c1-8-5-6-11(7-8)9(12)13-10(2,3)4/h5H,6-7H2,1-4H3

InChIKey

SEZAXFMJUXBDBU-UHFFFAOYSA-N

Compound name

tert-butyl 3-methyl-2,5-dihydropyrrole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 89
Patents: 183.12593 Da
Monoisotopic Mass: 1.3
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]+	184.133206	142.3
[M+Na]+	206.115148	149.8
[M-H]-	182.118654	144.7
[M+NH4]+	201.159753	163.2
[M+K]+	222.089088	149.4
[M+H-H2O]+	166.123190	136.9
[M+HCOO]-	228.124131	162.6
[M+CH3COO]-	242.139781	180.8
[M+Na-2H]-	204.100596	145.6
[M]+	183.12538142	143.6
[M]-	183.12647858	143.6

Literature stripe

literature stripe

Patent stripe

patents stripe