CID 4118000

131090-44-3

Structural Information

Molecular Formula

C₈H₇N₅O₂

SMILES

C1=CC(=CC=C1CC2=NNN=N2)[N+](=O)[O-]

InChI

InChI=1S/C8H7N5O2/c14-13(15)7-3-1-6(2-4-7)5-8-9-11-12-10-8/h1-4H,5H2,(H,9,10,11,12)

InChIKey

IFCSVRFWBHAENG-UHFFFAOYSA-N

Compound name

5-[(4-nitrophenyl)methyl]-2H-tetrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 205.05997 Da
Monoisotopic Mass: 1.3
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]+	206.06725	138.7
[M+Na]+	228.04919	152.1
[M+NH4]+	223.09379	145.0
[M+K]+	244.02313	151.4
[M-H]-	204.05269	140.6
[M+Na-2H]-	226.03464	146.4
[M]+	205.05942	140.8
[M]-	205.06052	140.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe