CID 512467

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

Structural Information

Molecular Formula
C18H24N2O2
SMILES
CC(C)CN1CCNC(=O)C2=C1C3=C(CC2)C=CC(=C3)OC
InChI
InChI=1S/C18H24N2O2/c1-12(2)11-20-9-8-19-18(21)15-7-5-13-4-6-14(22-3)10-16(13)17(15)20/h4,6,10,12H,5,7-9,11H2,1-3H3,(H,19,21)
InChIKey
VRUPMXRJKMTLEZ-UHFFFAOYSA-N
Compound name
10-methoxy-1-(2-methylpropyl)-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

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.19106 170.0
[M+Na]+ 323.17300 175.5
[M-H]- 299.17650 172.1
[M+NH4]+ 318.21760 183.4
[M+K]+ 339.14694 174.8
[M+H-H2O]+ 283.18104 162.5
[M+HCOO]- 345.18198 182.2
[M+CH3COO]- 359.19763 179.0
[M+Na-2H]- 321.15845 172.2
[M]+ 300.18323 165.7
[M]- 300.18433 165.7
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.