CID 512453

1-benzyl-10-methoxy-3,4-dihydro-2h-benzo[i][1,4]benzodiazepin-5-one

Structural Information

Molecular Formula
C21H20N2O2
SMILES
COC1=CC2=C(C=C1)C=CC3=C2N(CCNC3=O)CC4=CC=CC=C4
InChI
InChI=1S/C21H20N2O2/c1-25-17-9-7-16-8-10-18-20(19(16)13-17)23(12-11-22-21(18)24)14-15-5-3-2-4-6-15/h2-10,13H,11-12,14H2,1H3,(H,22,24)
InChIKey
UXXMBNUREZBHFC-UHFFFAOYSA-N
Compound name
1-benzyl-10-methoxy-3,4-dihydro-2H-benzo[i][1,4]benzodiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.15247 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.15975 180.6
[M+Na]+ 355.14169 187.5
[M-H]- 331.14519 185.9
[M+NH4]+ 350.18629 192.3
[M+K]+ 371.11563 184.9
[M+H-H2O]+ 315.14973 171.7
[M+HCOO]- 377.15067 195.3
[M+CH3COO]- 391.16632 189.6
[M+Na-2H]- 353.12714 185.2
[M]+ 332.15192 176.6
[M]- 332.15302 176.6
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

No patent data available for this compound.