CID 2795676

Maybridge3_000051

Structural Information

Molecular Formula

C₁₅H₂₂N₂O₃S

SMILES

CC(C)(C)OC(=O)N1CCCN(CC1)C(=O)C2=CC=CS2

InChI

InChI=1S/C15H22N2O3S/c1-15(2,3)20-14(19)17-8-5-7-16(9-10-17)13(18)12-6-4-11-21-12/h4,6,11H,5,7-10H2,1-3H3

InChIKey

IORDBNGODLTISU-UHFFFAOYSA-N

Compound name

tert-butyl 4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 310.1351 Da
Monoisotopic Mass: 2.4
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]+	311.142376	171.9
[M+Na]+	333.124318	174.6
[M-H]-	309.127824	176.4
[M+NH4]+	328.168923	184.9
[M+K]+	349.098258	177.0
[M+H-H2O]+	293.132360	163.9
[M+HCOO]-	355.133301	182.0
[M+CH3COO]-	369.148951	200.6
[M+Na-2H]-	331.109766	169.0
[M]+	310.13455142	169.1
[M]-	310.13564858	169.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.