CID 54053451

Ethyl 2-(4-cyano-1h-1,2,3-triazol-1-yl)acetate

Structural Information

Molecular Formula

C₇H₈N₄O₂

SMILES

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

InChI

InChI=1S/C7H8N4O2/c1-2-13-7(12)5-11-4-6(3-8)9-10-11/h4H,2,5H2,1H3

InChIKey

LUOFZRBNQXEGJH-UHFFFAOYSA-N

Compound name

ethyl 2-(4-cyanotriazol-1-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 180.06473 Da
Monoisotopic Mass: 0.1
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]+	181.07201	138.0
[M+Na]+	203.05395	148.0
[M+NH4]+	198.09855	140.4
[M+K]+	219.02789	142.4
[M-H]-	179.05745	129.2
[M+Na-2H]-	201.03940	139.8
[M]+	180.06418	135.7
[M]-	180.06528	135.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe