CID 3238786

632291-64-6

Structural Information

Molecular Formula

C₁₀H₁₀N₄O₂

SMILES

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

InChI

InChI=1S/C10H10N4O2/c15-10(16)6-9(14-7-11-12-13-14)8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,15,16)

InChIKey

IPEATIREFBKQKS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 0
Patents: 218.08037 Da
Monoisotopic Mass: 0.7
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]+	219.08765	146.2
[M+Na]+	241.06959	153.5
[M-H]-	217.07309	146.4
[M+NH4]+	236.11419	159.5
[M+K]+	257.04353	150.8
[M+H-H2O]+	201.07763	136.5
[M+HCOO]-	263.07857	164.4
[M+CH3COO]-	277.09422	183.5
[M+Na-2H]-	239.05504	151.0
[M]+	218.07982	145.6
[M]-	218.08092	145.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.