CID 15007241

Ethyl 4-(1h-1,2,3,4-tetrazol-5-yl)benzoate

Structural Information

Molecular Formula

C₁₀H₁₀N₄O₂

SMILES

CCOC(=O)C1=CC=C(C=C1)C2=NNN=N2

InChI

InChI=1S/C10H10N4O2/c1-2-16-10(15)8-5-3-7(4-6-8)9-11-13-14-12-9/h3-6H,2H2,1H3,(H,11,12,13,14)

InChIKey

FCSYWEHPHHOKOU-UHFFFAOYSA-N

Compound name

ethyl 4-(2H-tetrazol-5-yl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 218.08037 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]+	219.087646	146.8
[M+Na]+	241.069588	155.5
[M-H]-	217.073094	147.3
[M+NH4]+	236.114193	160.6
[M+K]+	257.043528	152.2
[M+H-H2O]+	201.077630	137.3
[M+HCOO]-	263.078571	166.0
[M+CH3COO]-	277.094221	183.1
[M+Na-2H]-	239.055036	151.9
[M]+	218.07982142	147.2
[M]-	218.08091858	147.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe