CID 24274756

1017399-13-1

Structural Information

Molecular Formula

C₁₃H₁₃N₃O₂

SMILES

CC1=CC=C(C=C1)N2C(=C(N=N2)C(=O)O)C3CC3

InChI

InChI=1S/C13H13N3O2/c1-8-2-6-10(7-3-8)16-12(9-4-5-9)11(13(17)18)14-15-16/h2-3,6-7,9H,4-5H2,1H3,(H,17,18)

InChIKey

NWCQWSZPGGUHFP-UHFFFAOYSA-N

Compound name

5-cyclopropyl-1-(4-methylphenyl)triazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 243.10077 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]+	244.108046	159.3
[M+Na]+	266.089988	170.4
[M-H]-	242.093494	165.2
[M+NH4]+	261.134593	169.2
[M+K]+	282.063928	164.6
[M+H-H2O]+	226.098030	150.7
[M+HCOO]-	288.098971	179.5
[M+CH3COO]-	302.114621	170.8
[M+Na-2H]-	264.075436	161.3
[M]+	243.10022142	162.1
[M]-	243.10131858	162.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.