CID 53668

77475-32-2

Structural Information

Molecular Formula

C₁₁H₁₁N₃O₂

SMILES

CCOC(=O)CC1=NC2=CC=CC=C2N=N1

InChI

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

InChIKey

MWAVYFFYPQEWLY-UHFFFAOYSA-N

Compound name

ethyl 2-(1,2,4-benzotriazin-3-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 217.08513 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]+	218.09241	147.1
[M+Na]+	240.07435	156.0
[M-H]-	216.07785	147.5
[M+NH4]+	235.11895	162.5
[M+K]+	256.04829	153.1
[M+H-H2O]+	200.08239	138.2
[M+HCOO]-	262.08333	166.5
[M+CH3COO]-	276.09898	187.5
[M+Na-2H]-	238.05980	155.7
[M]+	217.08458	149.8
[M]-	217.08568	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe