CID 206821

Pyrrolo(3,2,1-jk)(1,4)benzodiazepin-1(2h)-one, 2-(2-(diethylamino)ethyl)-3,4-dihydro-, oxalate

Structural Information

Molecular Formula
C17H23N3O
SMILES
CCN(CC)CCN1CCN2C=CC3=C2C(=CC=C3)C1=O
InChI
InChI=1S/C17H23N3O/c1-3-18(4-2)10-11-20-13-12-19-9-8-14-6-5-7-15(16(14)19)17(20)21/h5-9H,3-4,10-13H2,1-2H3
InChIKey
AFNBVWCMWNQXBB-UHFFFAOYSA-N
Compound name
10-[2-(diethylamino)ethyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.1841 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.191376 168.2
[M+Na]+ 308.173318 175.2
[M-H]- 284.176824 173.0
[M+NH4]+ 303.217923 185.3
[M+K]+ 324.147258 174.8
[M+H-H2O]+ 268.181360 160.2
[M+HCOO]- 330.182301 187.9
[M+CH3COO]- 344.197951 179.2
[M+Na-2H]- 306.158766 172.2
[M]+ 285.18355142 169.9
[M]- 285.18464858 169.9
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.