CID 54099

Brn 0835078

Structural Information

Molecular Formula
C17H18ClN3O
SMILES
CN(C)CCN1C2=C(C(=CC=C2)Cl)NC3=CC=CC=C3C1=O
InChI
InChI=1S/C17H18ClN3O/c1-20(2)10-11-21-15-9-5-7-13(18)16(15)19-14-8-4-3-6-12(14)17(21)22/h3-9,19H,10-11H2,1-2H3
InChIKey
WTGZJYIIPUCIDN-UHFFFAOYSA-N
Compound name
1-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.11383 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.12111 169.7
[M+Na]+ 338.10305 182.5
[M+NH4]+ 333.14765 177.3
[M+K]+ 354.07699 175.7
[M-H]- 314.10655 172.4
[M+Na-2H]- 336.08850 175.2
[M]+ 315.11328 172.6
[M]- 315.11438 172.6
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.