CID 2794831

54698-60-1

Structural Information

Molecular Formula

C₁₁H₁₁N₃O₂

SMILES

CC1=C(N=NN1CC2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C11H11N3O2/c1-8-10(11(15)16)12-13-14(8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,15,16)

InChIKey

WIULYDQJIFTHIK-UHFFFAOYSA-N

Compound name

1-benzyl-5-methyltriazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 61
Patents: 217.08513 Da
Monoisotopic Mass: 1.5
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]+	218.09241	146.7
[M+Na]+	240.07435	155.8
[M-H]-	216.07785	148.8
[M+NH4]+	235.11895	162.2
[M+K]+	256.04829	152.5
[M+H-H2O]+	200.08239	138.1
[M+HCOO]-	262.08333	167.0
[M+CH3COO]-	276.09898	184.9
[M+Na-2H]-	238.05980	150.6
[M]+	217.08458	147.4
[M]-	217.08568	147.4

Literature stripe

literature stripe

Patent stripe

patents stripe