CID 6621748

1019-95-0

Structural Information

Molecular Formula

C₁₁H₁₁N₃O₂

SMILES

CCOC(=O)C1=NN(C=N1)C2=CC=CC=C2

InChI

InChI=1S/C11H11N3O2/c1-2-16-11(15)10-12-8-14(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3

InChIKey

XBTNIWJUEHOJSL-UHFFFAOYSA-N

Compound name

ethyl 1-phenyl-1,2,4-triazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 217.08513 Da
Monoisotopic Mass: 2.2
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]+	218.09241	146.3
[M+Na]+	240.07435	155.0
[M-H]-	216.07785	149.4
[M+NH4]+	235.11895	162.3
[M+K]+	256.04829	152.6
[M+H-H2O]+	200.08239	137.2
[M+HCOO]-	262.08333	168.1
[M+CH3COO]-	276.09898	185.7
[M+Na-2H]-	238.05980	151.4
[M]+	217.08458	148.4
[M]-	217.08568	148.4

Literature stripe

literature stripe

Patent stripe

patents stripe