CID 71305814

1251003-87-8

Structural Information

Molecular Formula

C₁₃H₂₂N₄O₂

SMILES

CC(C)(C)OC(=O)N1CC(CN2C=CN=C2C1)CN

InChI

InChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)17-8-10(6-14)7-16-5-4-15-11(16)9-17/h4-5,10H,6-9,14H2,1-3H3

InChIKey

BVMBLIGDHBQPMS-UHFFFAOYSA-N

Compound name

tert-butyl 6-(aminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 266.1743 Da
Monoisotopic Mass: -0.2
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]+	267.181576	161.8
[M+Na]+	289.163518	167.1
[M-H]-	265.167024	163.3
[M+NH4]+	284.208123	176.1
[M+K]+	305.137458	169.0
[M+H-H2O]+	249.171560	152.9
[M+HCOO]-	311.172501	177.0
[M+CH3COO]-	325.188151	199.4
[M+Na-2H]-	287.148966	164.2
[M]+	266.17375142	158.2
[M]-	266.17484858	158.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.