CID 14409

1163-09-3

Structural Information

Molecular Formula
C18H20ClN3O
SMILES
CN(C)CCCN1C2=C(C=C(C=C2)Cl)NC3=CC=CC=C3C1=O
InChI
InChI=1S/C18H20ClN3O/c1-21(2)10-5-11-22-17-9-8-13(19)12-16(17)20-15-7-4-3-6-14(15)18(22)23/h3-4,6-9,12,20H,5,10-11H2,1-2H3
InChIKey
ONZPYYBDRDYTAH-UHFFFAOYSA-N
Compound name
2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.1295 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.13678 175.3
[M+Na]+ 352.11872 184.0
[M-H]- 328.12222 179.0
[M+NH4]+ 347.16332 189.2
[M+K]+ 368.09266 182.1
[M+H-H2O]+ 312.12676 167.1
[M+HCOO]- 374.12770 188.3
[M+CH3COO]- 388.14335 185.3
[M+Na-2H]- 350.10417 179.9
[M]+ 329.12895 175.5
[M]- 329.13005 175.5
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.