CID 3068589

1,3-dimethyl-4-(3-pyrrolidinopropionyl)-1,4,9,10-benzodiazepin-10(1h)-one

Structural Information

Molecular Formula
C20H24N4O2
SMILES
CC1=CN(C2=C1N(C3=CC=CC=C3NC2=O)C(=O)CCN4CCCC4)C
InChI
InChI=1S/C20H24N4O2/c1-14-13-22(2)19-18(14)24(17(25)9-12-23-10-5-6-11-23)16-8-4-3-7-15(16)21-20(19)26/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,21,26)
InChIKey
MVNBUDIOJFTNRM-UHFFFAOYSA-N
Compound name
1,3-dimethyl-10-(3-pyrrolidin-1-ylpropanoyl)-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

352.1899 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.197176 187.8
[M+Na]+ 375.179118 194.8
[M-H]- 351.182624 191.7
[M+NH4]+ 370.223723 199.8
[M+K]+ 391.153058 191.5
[M+H-H2O]+ 335.187160 177.7
[M+HCOO]- 397.188101 199.8
[M+CH3COO]- 411.203751 195.9
[M+Na-2H]- 373.164566 184.2
[M]+ 352.18935142 183.9
[M]- 352.19044858 183.9
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

patents stripe