CID 82407390

2225145-01-5

Structural Information

Molecular Formula

C₇H₉N₃O₃

SMILES

C1COCC2=NN=C(N21)CC(=O)O

InChI

InChI=1S/C7H9N3O3/c11-7(12)3-5-8-9-6-4-13-2-1-10(5)6/h1-4H2,(H,11,12)

InChIKey

SSPWGFZESFIBDD-UHFFFAOYSA-N

Compound name

2-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 183.06439 Da
Monoisotopic Mass: -1.7
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]+	184.071666	136.4
[M+Na]+	206.053608	144.4
[M-H]-	182.057114	136.0
[M+NH4]+	201.098213	152.7
[M+K]+	222.027548	143.9
[M+H-H2O]+	166.061650	128.9
[M+HCOO]-	228.062591	152.8
[M+CH3COO]-	242.078241	176.5
[M+Na-2H]-	204.039056	142.3
[M]+	183.06384142	135.9
[M]-	183.06493858	135.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.