CID 91820639

Kl1333

Structural Information

Molecular Formula

C₁₄H₁₂N₂O₂

SMILES

CC(C)C1=NC2=C(N1)C(=O)C(=O)C3=CC=CC=C32

InChI

InChI=1S/C14H12N2O2/c1-7(2)14-15-10-8-5-3-4-6-9(8)12(17)13(18)11(10)16-14/h3-7H,1-2H3,(H,15,16)

InChIKey

AJFWITSBVLLDCC-UHFFFAOYSA-N

Compound name

2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 240.08987 Da
Monoisotopic Mass: 2.3
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]+	241.097146	153.5
[M+Na]+	263.079088	163.9
[M-H]-	239.082594	155.6
[M+NH4]+	258.123693	172.1
[M+K]+	279.053028	158.7
[M+H-H2O]+	223.087130	146.7
[M+HCOO]-	285.088071	171.0
[M+CH3COO]-	299.103721	165.7
[M+Na-2H]-	261.064536	157.0
[M]+	240.08932142	153.6
[M]-	240.09041858	153.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe