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]+ 296.17574 169.6
[M+Na]+ 318.15768 176.8
[M-H]- 294.16118 173.8
[M+NH4]+ 313.20228 183.8
[M+K]+ 334.13162 176.3
[M+H-H2O]+ 278.16572 161.6
[M+HCOO]- 340.16666 186.8
[M+CH3COO]- 354.18231 179.8
[M+Na-2H]- 316.14313 174.5
[M]+ 295.16791 167.8
[M]- 295.16901 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.