CID 512448

1-isobutyl-9-methoxy-4-methyl-2,3-dihydrobenzofuro[3,2-e][1,4]diazepin-5-one

Structural Information

Molecular Formula
C17H22N2O3
SMILES
CC(C)CN1CCN(C(=O)C2=C1C3=C(O2)C=CC(=C3)OC)C
InChI
InChI=1S/C17H22N2O3/c1-11(2)10-19-8-7-18(3)17(20)16-15(19)13-9-12(21-4)5-6-14(13)22-16/h5-6,9,11H,7-8,10H2,1-4H3
InChIKey
ZNHFBLXULQESEC-UHFFFAOYSA-N
Compound name
9-methoxy-4-methyl-1-(2-methylpropyl)-2,3-dihydro-[1]benzofuro[3,2-e][1,4]diazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.16306 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.17034 168.4
[M+Na]+ 325.15228 177.4
[M-H]- 301.15578 173.9
[M+NH4]+ 320.19688 183.4
[M+K]+ 341.12622 178.4
[M+H-H2O]+ 285.16032 161.5
[M+HCOO]- 347.16126 185.1
[M+CH3COO]- 361.17691 208.4
[M+Na-2H]- 323.13773 170.6
[M]+ 302.16251 171.2
[M]- 302.16361 171.2
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.