CID 145867549

2361703-56-0

Structural Information

Molecular Formula

C₁₀H₈N₄O₂

SMILES

C1=CC(=CC(=C1)C(=O)O)C2=CN=NC(=N2)N

InChI

InChI=1S/C10H8N4O2/c11-10-13-8(5-12-14-10)6-2-1-3-7(4-6)9(15)16/h1-5H,(H,15,16)(H2,11,13,14)

InChIKey

LAQGXKRABZRXFT-UHFFFAOYSA-N

Compound name

3-(3-amino-1,2,4-triazin-5-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 216.06473 Da
Monoisotopic Mass: 0.0
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]+	217.072006	146.1
[M+Na]+	239.053948	155.0
[M-H]-	215.057454	147.8
[M+NH4]+	234.098553	159.1
[M+K]+	255.027888	151.0
[M+H-H2O]+	199.061990	137.1
[M+HCOO]-	261.062931	166.4
[M+CH3COO]-	275.078581	186.6
[M+Na-2H]-	237.039396	152.9
[M]+	216.06418142	144.1
[M]-	216.06527858	144.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.