CID 118274523

1596337-38-0

Structural Information

Molecular Formula

C₆H₉N₃O₃

SMILES

COCC1=CN(N=N1)CC(=O)O

InChI

InChI=1S/C6H9N3O3/c1-12-4-5-2-9(8-7-5)3-6(10)11/h2H,3-4H2,1H3,(H,10,11)

InChIKey

UYOOMSRFJDDZGP-UHFFFAOYSA-N

Compound name

2-[4-(methoxymethyl)triazol-1-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 171.06439 Da
Monoisotopic Mass: -0.9
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]+	172.07167	133.6
[M+Na]+	194.05361	142.5
[M-H]-	170.05711	132.2
[M+NH4]+	189.09821	151.0
[M+K]+	210.02755	141.8
[M+H-H2O]+	154.06165	126.0
[M+HCOO]-	216.06259	154.2
[M+CH3COO]-	230.07824	175.2
[M+Na-2H]-	192.03906	138.4
[M]+	171.06384	136.0
[M]-	171.06494	136.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe