CID 29980997

223644-10-8

Structural Information

Molecular Formula

C₁₁H₂₂N₂O₂

SMILES

C[C@@H]1CN(CCCN1)C(=O)OC(C)(C)C

InChI

InChI=1S/C11H22N2O2/c1-9-8-13(7-5-6-12-9)10(14)15-11(2,3)4/h9,12H,5-8H2,1-4H3/t9-/m1/s1

InChIKey

GDTFCUXOVITPHU-SECBINFHSA-N

Compound name

tert-butyl (3R)-3-methyl-1,4-diazepane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
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]+	215.175396	146.3
[M+Na]+	237.157338	149.4
[M-H]-	213.160844	146.4
[M+NH4]+	232.201943	160.7
[M+K]+	253.131278	152.7
[M+H-H2O]+	197.165380	139.2
[M+HCOO]-	259.166321	159.6
[M+CH3COO]-	273.181971	186.3
[M+Na-2H]-	235.142786	149.0
[M]+	214.16757142	140.1
[M]-	214.16866858	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe