CID 15468

Brn 0894709

Structural Information

Molecular Formula
C18H21N3O
SMILES
CC1=CC2=C(C=C1)NC3=CC=CC=C3C(=O)N2CCN(C)C
InChI
InChI=1S/C18H21N3O/c1-13-8-9-16-17(12-13)21(11-10-20(2)3)18(22)14-6-4-5-7-15(14)19-16/h4-9,12,19H,10-11H2,1-3H3
InChIKey
NILIPHMATMTDJX-UHFFFAOYSA-N
Compound name
5-[2-(dimethylamino)ethyl]-3-methyl-11H-benzo[b][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.16846 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.175736 169.6
[M+Na]+ 318.157678 176.8
[M-H]- 294.161184 173.8
[M+NH4]+ 313.202283 183.8
[M+K]+ 334.131618 176.3
[M+H-H2O]+ 278.165720 161.6
[M+HCOO]- 340.166661 186.8
[M+CH3COO]- 354.182311 179.8
[M+Na-2H]- 316.143126 174.5
[M]+ 295.16791142 167.8
[M]- 295.16900858 167.8
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.