CID 2748764

15212-80-3

Structural Information

Molecular Formula

C₁₀H₈ClN₃O₂

SMILES

C1=CC=C(C=C1)CN2C(=C(N=N2)C(=O)O)Cl

InChI

InChI=1S/C10H8ClN3O2/c11-9-8(10(15)16)12-13-14(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)

InChIKey

WSKMGVNZKHXHLT-UHFFFAOYSA-N

Compound name

1-benzyl-5-chlorotriazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 237.0305 Da
Monoisotopic Mass: 2.1
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]+	238.03778	148.4
[M+Na]+	260.01972	162.2
[M+NH4]+	255.06432	155.2
[M+K]+	275.99366	158.1
[M-H]-	236.02322	149.3
[M+Na-2H]-	258.00517	155.6
[M]+	237.02995	150.7
[M]-	237.03105	150.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe