CID 67922199

2003011-44-5

Structural Information

Molecular Formula

C₁₁H₁₁N₃O₂

SMILES

C1=CC=C(C=C1)C(CC(=O)O)N2C=CN=N2

InChI

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

InChIKey

VBEYHLZQURGIHP-UHFFFAOYSA-N

Compound name

3-phenyl-3-(triazol-1-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 217.08513 Da
Monoisotopic Mass: 0.8
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]+	218.09241	147.3
[M+Na]+	240.07435	158.9
[M+NH4]+	235.11895	153.5
[M+K]+	256.04829	156.0
[M-H]-	216.07785	147.8
[M+Na-2H]-	238.05980	154.2
[M]+	217.08458	148.7
[M]-	217.08568	148.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe