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
4
Annotation Hits

0
References

18
Patents

240.08987 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.09715 153.5
[M+Na]+ 263.07909 163.9
[M-H]- 239.08259 155.6
[M+NH4]+ 258.12369 172.1
[M+K]+ 279.05303 158.7
[M+H-H2O]+ 223.08713 146.7
[M+HCOO]- 285.08807 171.0
[M+CH3COO]- 299.10372 165.7
[M+Na-2H]- 261.06454 157.0
[M]+ 240.08932 153.6
[M]- 240.09042 153.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe