CID 374203

Nsc651693

Structural Information

Molecular Formula
C20H21N3O2
SMILES
CC(=O)C1=CC(=CC=C1)N2CN3C4=CC=CC=C4N=C3C(OC2)(C)C
InChI
InChI=1S/C20H21N3O2/c1-14(24)15-7-6-8-16(11-15)22-12-23-18-10-5-4-9-17(18)21-19(23)20(2,3)25-13-22/h4-11H,12-13H2,1-3H3
InChIKey
MIYQFXMVDFYIAM-UHFFFAOYSA-N
Compound name
1-[3-(1,1-dimethyl-3,5-dihydro-[1,3,5]oxadiazepino[5,6-a]benzimidazol-4-yl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.1634 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.17068 180.2
[M+Na]+ 358.15262 189.9
[M-H]- 334.15612 187.4
[M+NH4]+ 353.19722 193.8
[M+K]+ 374.12656 188.5
[M+H-H2O]+ 318.16066 170.4
[M+HCOO]- 380.16160 195.8
[M+CH3COO]- 394.17725 190.7
[M+Na-2H]- 356.13807 183.8
[M]+ 335.16285 180.5
[M]- 335.16395 180.5
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

No patent data available for this compound.