CID 121086

Brn 0580535

Structural Information

Molecular Formula
C19H20ClN3O2
SMILES
C1COCCN1CCN2C3=C(C=C(C=C3)Cl)NC4=CC=CC=C4C2=O
InChI
InChI=1S/C19H20ClN3O2/c20-14-5-6-18-17(13-14)21-16-4-2-1-3-15(16)19(24)23(18)8-7-22-9-11-25-12-10-22/h1-6,13,21H,7-12H2
InChIKey
UAYQTSWIXLOXJH-UHFFFAOYSA-N
Compound name
2-chloro-5-(2-morpholin-4-ylethyl)-11H-benzo[b][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

357.1244 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.13168 183.5
[M+Na]+ 380.11362 191.0
[M-H]- 356.11712 187.1
[M+NH4]+ 375.15822 192.5
[M+K]+ 396.08756 188.4
[M+H-H2O]+ 340.12166 172.6
[M+HCOO]- 402.12260 189.7
[M+CH3COO]- 416.13825 191.3
[M+Na-2H]- 378.09907 187.1
[M]+ 357.12385 179.2
[M]- 357.12495 179.2
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