CID 18524983

889940-03-8

Structural Information

Molecular Formula

C₁₁H₁₁N₃O₂

SMILES

C1=CC=C(C=C1)CCN2C=C(N=N2)C(=O)O

InChI

InChI=1S/C11H11N3O2/c15-11(16)10-8-14(13-12-10)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,15,16)

InChIKey

UQCHTAKSQAIGOH-UHFFFAOYSA-N

Compound name

1-(2-phenylethyl)triazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 217.08513 Da
Monoisotopic Mass: 1.4
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	146.6
[M+Na]+	240.07435	154.8
[M-H]-	216.07785	148.2
[M+NH4]+	235.11895	161.7
[M+K]+	256.04829	151.4
[M+H-H2O]+	200.08239	137.7
[M+HCOO]-	262.08333	166.9
[M+CH3COO]-	276.09898	183.8
[M+Na-2H]-	238.05980	151.3
[M]+	217.08458	146.9
[M]-	217.08568	146.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe