CID 90461

24310-40-5

Structural Information

Molecular Formula

C₈H₇N₃O₂

SMILES

C1=CC=C2C(=C1)C(=O)N(N=N2)CO

InChI

InChI=1S/C8H7N3O2/c12-5-11-8(13)6-3-1-2-4-7(6)9-10-11/h1-4,12H,5H2

InChIKey

UAFIMNGKLCAYCN-UHFFFAOYSA-N

Compound name

3-(hydroxymethyl)-1,2,3-benzotriazin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 177.05383 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]+	178.061106	134.3
[M+Na]+	200.043048	145.4
[M-H]-	176.046554	134.1
[M+NH4]+	195.087653	151.0
[M+K]+	216.016988	141.8
[M+H-H2O]+	160.051090	126.5
[M+HCOO]-	222.052031	154.2
[M+CH3COO]-	236.067681	147.4
[M+Na-2H]-	198.028496	144.4
[M]+	177.05328142	135.3
[M]-	177.05437858	135.3

Literature stripe

literature stripe

Patent stripe

patents stripe