CID 512468

1-isopentyl-10-methoxy-3,4,6,7-tetrahydro-2h-benzo[i][1,4]benzodiazepin-5-one

Structural Information

Molecular Formula
C19H26N2O2
SMILES
CC(C)CCN1CCNC(=O)C2=C1C3=C(CC2)C=CC(=C3)OC
InChI
InChI=1S/C19H26N2O2/c1-13(2)8-10-21-11-9-20-19(22)16-7-5-14-4-6-15(23-3)12-17(14)18(16)21/h4,6,12-13H,5,7-11H2,1-3H3,(H,20,22)
InChIKey
KWASNCMNNZFZJQ-UHFFFAOYSA-N
Compound name
10-methoxy-1-(3-methylbutyl)-3,4,6,7-tetrahydro-2H-benzo[i][1,4]benzodiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.19943 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.20671 174.4
[M+Na]+ 337.18865 179.5
[M-H]- 313.19215 176.3
[M+NH4]+ 332.23325 187.3
[M+K]+ 353.16259 178.6
[M+H-H2O]+ 297.19669 166.7
[M+HCOO]- 359.19763 186.3
[M+CH3COO]- 373.21328 209.3
[M+Na-2H]- 335.17410 176.1
[M]+ 314.19888 170.4
[M]- 314.19998 170.4
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.