CID 720766

35681-33-5

Structural Information

Molecular Formula

C₁₁H₁₃N₃O₂

SMILES

CC(C)(C)N1C=NC2=C1C=CC(=C2)[N+](=O)[O-]

InChI

InChI=1S/C11H13N3O2/c1-11(2,3)13-7-12-9-6-8(14(15)16)4-5-10(9)13/h4-7H,1-3H3

InChIKey

QXEVVCLRNNHEPV-UHFFFAOYSA-N

Compound name

1-tert-butyl-5-nitrobenzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 219.10077 Da
Monoisotopic Mass: 2.2
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]+	220.10805	147.1
[M+Na]+	242.08999	156.9
[M-H]-	218.09349	150.3
[M+NH4]+	237.13459	165.6
[M+K]+	258.06393	150.2
[M+H-H2O]+	202.09803	145.1
[M+HCOO]-	264.09897	170.1
[M+CH3COO]-	278.11462	183.1
[M+Na-2H]-	240.07544	157.2
[M]+	219.10022	148.5
[M]-	219.10132	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe