CID 512469

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

Structural Information

Molecular Formula
C19H26N2O2
SMILES
CCCCCN1CCNC(=O)C2=C1C3=C(CC2)C=CC(=C3)OC
InChI
InChI=1S/C19H26N2O2/c1-3-4-5-11-21-12-10-20-19(22)16-9-7-14-6-8-15(23-2)13-17(14)18(16)21/h6,8,13H,3-5,7,9-12H2,1-2H3,(H,20,22)
InChIKey
XKOYNWZTSOYDAK-UHFFFAOYSA-N
Compound name
10-methoxy-1-pentyl-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

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.20671 175.2
[M+Na]+ 337.18865 180.4
[M-H]- 313.19215 176.9
[M+NH4]+ 332.23325 188.0
[M+K]+ 353.16259 178.9
[M+H-H2O]+ 297.19669 167.1
[M+HCOO]- 359.19763 187.9
[M+CH3COO]- 373.21328 208.4
[M+Na-2H]- 335.17410 177.8
[M]+ 314.19888 171.7
[M]- 314.19998 171.7
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.