CID 54959

1,2,4-benzotriazine-3-acetic acid

Structural Information

Molecular Formula

C₉H₇N₃O₂

SMILES

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

InChI

InChI=1S/C9H7N3O2/c13-9(14)5-8-10-6-3-1-2-4-7(6)11-12-8/h1-4H,5H2,(H,13,14)

InChIKey

BFLNXWWHKYAJCP-UHFFFAOYSA-N

Compound name

2-(1,2,4-benzotriazin-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 189.05383 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]+	190.061106	138.2
[M+Na]+	212.043048	147.5
[M-H]-	188.046554	137.5
[M+NH4]+	207.087653	153.9
[M+K]+	228.016988	144.2
[M+H-H2O]+	172.051090	130.1
[M+HCOO]-	234.052031	156.7
[M+CH3COO]-	248.067681	179.7
[M+Na-2H]-	210.028496	147.4
[M]+	189.05328142	138.4
[M]-	189.05437858	138.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe