CID 2535075

1627-90-3

Structural Information

Molecular Formula

C₁₀H₈ClN₃O₂

SMILES

CC1=NN(N=C1C(=O)O)C2=CC(=CC=C2)Cl

InChI

InChI=1S/C10H8ClN3O2/c1-6-9(10(15)16)13-14(12-6)8-4-2-3-7(11)5-8/h2-5H,1H3,(H,15,16)

InChIKey

QCHCGRZRBHMDMN-UHFFFAOYSA-N

Compound name

2-(3-chlorophenyl)-5-methyltriazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 17
Patents: 237.0305 Da
Monoisotopic Mass: 2.8
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]+	238.03778	148.5
[M+Na]+	260.01972	162.7
[M+NH4]+	255.06432	155.3
[M+K]+	275.99366	158.8
[M-H]-	236.02322	149.5
[M+Na-2H]-	258.00517	155.4
[M]+	237.02995	150.9
[M]-	237.03105	150.9

Literature stripe

literature stripe

Patent stripe

patents stripe