CID 50999125

1035226-84-6

Structural Information

Molecular Formula

C₁₁H₂₂N₂O₂

SMILES

C[C@H]1CNCCCN1C(=O)OC(C)(C)C

InChI

InChI=1S/C11H22N2O2/c1-9-8-12-6-5-7-13(9)10(14)15-11(2,3)4/h9,12H,5-8H2,1-4H3/t9-/m0/s1

InChIKey

FPUHWSHGYILARO-VIFPVBQESA-N

Compound name

tert-butyl (2S)-2-methyl-1,4-diazepane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 214.16812 Da
Monoisotopic Mass: 1.2
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]+	215.17540	146.3
[M+Na]+	237.15734	149.4
[M-H]-	213.16084	146.4
[M+NH4]+	232.20194	160.7
[M+K]+	253.13128	152.7
[M+H-H2O]+	197.16538	139.2
[M+HCOO]-	259.16632	159.6
[M+CH3COO]-	273.18197	186.3
[M+Na-2H]-	235.14279	149.0
[M]+	214.16757	140.1
[M]-	214.16867	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe