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]+ 353.19718 187.8
[M+Na]+ 375.17912 194.8
[M-H]- 351.18262 191.7
[M+NH4]+ 370.22372 199.8
[M+K]+ 391.15306 191.5
[M+H-H2O]+ 335.18716 177.7
[M+HCOO]- 397.18810 199.8
[M+CH3COO]- 411.20375 195.9
[M+Na-2H]- 373.16457 184.2
[M]+ 352.18935 183.9
[M]- 352.19045 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