CID 512470

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

Structural Information

Molecular Formula
C18H24N2O2
SMILES
CCCCN1CCNC(=O)C2=C1C3=C(CC2)C=CC(=C3)OC
InChI
InChI=1S/C18H24N2O2/c1-3-4-10-20-11-9-19-18(21)15-8-6-13-5-7-14(22-2)12-16(13)17(15)20/h5,7,12H,3-4,6,8-11H2,1-2H3,(H,19,21)
InChIKey
PCJGZICDGHXKHK-UHFFFAOYSA-N
Compound name
1-butyl-10-methoxy-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

300.18378 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.19106 170.8
[M+Na]+ 323.17300 176.5
[M-H]- 299.17650 172.7
[M+NH4]+ 318.21760 184.2
[M+K]+ 339.14694 175.2
[M+H-H2O]+ 283.18104 163.0
[M+HCOO]- 345.18198 183.9
[M+CH3COO]- 359.19763 179.8
[M+Na-2H]- 321.15845 174.0
[M]+ 300.18323 167.0
[M]- 300.18433 167.0
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.