CID 71590932

3912-22-9

Structural Information

Molecular Formula

C₇H₁₁N₃O₃

SMILES

CCOC(=O)CN1C=C(N=N1)CO

InChI

InChI=1S/C7H11N3O3/c1-2-13-7(12)4-10-3-6(5-11)8-9-10/h3,11H,2,4-5H2,1H3

InChIKey

CWNGKDZLVJXDNC-UHFFFAOYSA-N

Compound name

ethyl 2-[4-(hydroxymethyl)triazol-1-yl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 185.08005 Da
Monoisotopic Mass: -0.8
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]+	186.08733	138.4
[M+Na]+	208.06927	147.0
[M-H]-	184.07277	136.9
[M+NH4]+	203.11387	155.3
[M+K]+	224.04321	146.0
[M+H-H2O]+	168.07731	130.7
[M+HCOO]-	230.07825	158.7
[M+CH3COO]-	244.09390	177.5
[M+Na-2H]-	206.05472	142.7
[M]+	185.07950	141.1
[M]-	185.08060	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe