CID 1712209

(3s)-1,2-diazinane-3-carboxylate

Structural Information

Molecular Formula

C₅H₁₀N₂O₂

SMILES

C1C[C@H](NNC1)C(=O)O

InChI

InChI=1S/C5H10N2O2/c8-5(9)4-2-1-3-6-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m0/s1

InChIKey

BZIBRGSBQKLEDC-BYPYZUCNSA-N

Compound name

(3S)-diazinane-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 128
Patents: 130.07423 Da
Monoisotopic Mass: -2.7
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]+	131.08151	128.4
[M+Na]+	153.06345	133.1
[M-H]-	129.06695	124.3
[M+NH4]+	148.10805	145.0
[M+K]+	169.03739	130.8
[M+H-H2O]+	113.07149	122.1
[M+HCOO]-	175.07243	142.3
[M+CH3COO]-	189.08808	162.0
[M+Na-2H]-	151.04890	132.8
[M]+	130.07368	119.4
[M]-	130.07478	119.4

Literature stripe

literature stripe

Patent stripe

patents stripe