CID 206956

28958-90-9

Structural Information

Molecular Formula

C₆H₁₁N₃O₂

SMILES

C1C[C@H](NC(=NC1)N)C(=O)O

InChI

InChI=1S/C6H11N3O2/c7-6-8-3-1-2-4(9-6)5(10)11/h4H,1-3H2,(H,10,11)(H3,7,8,9)/t4-/m0/s1

InChIKey

IKIABDZHSNNOSK-BYPYZUCNSA-N

Compound name

(7S)-2-amino-4,5,6,7-tetrahydro-1H-1,3-diazepine-7-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 157.08513 Da
Monoisotopic Mass: -1.0
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]+	158.09241	129.5
[M+Na]+	180.07435	133.7
[M-H]-	156.07785	128.5
[M+NH4]+	175.11895	144.5
[M+K]+	196.04829	136.7
[M+H-H2O]+	140.08239	121.9
[M+HCOO]-	202.08333	146.1
[M+CH3COO]-	216.09898	175.1
[M+Na-2H]-	178.05980	133.5
[M]+	157.08458	120.2
[M]-	157.08568	120.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.