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: 5
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]+	178.06111	134.6
[M+Na]+	200.04305	149.3
[M+NH4]+	195.08765	142.0
[M+K]+	216.01699	143.3
[M-H]-	176.04655	134.9
[M+Na-2H]-	198.02850	141.6
[M]+	177.05328	136.7
[M]-	177.05438	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe