CID 3039310

Brn 0816952

Structural Information

Molecular Formula

C₁₄H₁₁N₃O₃

SMILES

CN1C2=C(C=C(C=C2)[N+](=O)[O-])N(C1=O)C3=CC=CC=C3

InChI

InChI=1S/C14H11N3O3/c1-15-12-8-7-11(17(19)20)9-13(12)16(14(15)18)10-5-3-2-4-6-10/h2-9H,1H3

InChIKey

IKCZDJLXCUSFLC-UHFFFAOYSA-N

Compound name

1-methyl-5-nitro-3-phenylbenzimidazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 269.08005 Da
Monoisotopic Mass: 1.7
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]+	270.087326	157.2
[M+Na]+	292.069268	167.8
[M-H]-	268.072774	163.8
[M+NH4]+	287.113873	173.0
[M+K]+	308.043208	159.2
[M+H-H2O]+	252.077310	153.2
[M+HCOO]-	314.078251	182.1
[M+CH3COO]-	328.093901	192.0
[M+Na-2H]-	290.054716	165.4
[M]+	269.07950142	158.9
[M]-	269.08059858	158.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.