CID 54100

Brn 0839945

Structural Information

Molecular Formula
C18H21N3O2
SMILES
CN(C)CCN1C2=C(C=C(C=C2)OC)NC3=CC=CC=C3C1=O
InChI
InChI=1S/C18H21N3O2/c1-20(2)10-11-21-17-9-8-13(23-3)12-16(17)19-15-7-5-4-6-14(15)18(21)22/h4-9,12,19H,10-11H2,1-3H3
InChIKey
PUOCOYOUPSVYDO-UHFFFAOYSA-N
Compound name
5-[2-(dimethylamino)ethyl]-2-methoxy-11H-benzo[b][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.1634 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.17068 172.6
[M+Na]+ 334.15262 179.7
[M-H]- 310.15612 176.8
[M+NH4]+ 329.19722 186.1
[M+K]+ 350.12656 179.9
[M+H-H2O]+ 294.16066 164.4
[M+HCOO]- 356.16160 190.0
[M+CH3COO]- 370.17725 212.8
[M+Na-2H]- 332.13807 177.6
[M]+ 311.16285 172.1
[M]- 311.16395 172.1
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.