CID 61301

5-nitrobenzotriazole

Structural Information

Molecular Formula

C₆H₄N₄O₂

SMILES

C1=CC2=NNN=C2C=C1[N+](=O)[O-]

InChI

InChI=1S/C6H4N4O2/c11-10(12)4-1-2-5-6(3-4)8-9-7-5/h1-3H,(H,7,8,9)

InChIKey

AOCDQWRMYHJTMY-UHFFFAOYSA-N

Compound name

5-nitro-2H-benzotriazole

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 9
References: 4441
Patents: 164.03343 Da
Monoisotopic Mass: 0.9
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]+	165.04071	126.1
[M+Na]+	187.02265	140.1
[M+NH4]+	182.06725	133.7
[M+K]+	202.99659	139.2
[M-H]-	163.02615	127.4
[M+Na-2H]-	185.00810	132.8
[M]+	164.03288	128.1
[M]-	164.03398	128.1

Literature stripe

literature stripe

Patent stripe

patents stripe