CID 14408

1163-08-2

Structural Information

Molecular Formula
C18H20ClN3O
SMILES
CC(CN1C2=C(C=C(C=C2)Cl)NC3=CC=CC=C3C1=O)N(C)C
InChI
InChI=1S/C18H20ClN3O/c1-12(21(2)3)11-22-17-9-8-13(19)10-16(17)20-15-7-5-4-6-14(15)18(22)23/h4-10,12,20H,11H2,1-3H3
InChIKey
QXPFLMFCMKJVLJ-UHFFFAOYSA-N
Compound name
2-chloro-5-[2-(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

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.13678 174.2
[M+Na]+ 352.11872 182.7
[M-H]- 328.12222 178.1
[M+NH4]+ 347.16332 188.1
[M+K]+ 368.09266 181.4
[M+H-H2O]+ 312.12676 166.4
[M+HCOO]- 374.12770 186.4
[M+CH3COO]- 388.14335 184.2
[M+Na-2H]- 350.10417 177.9
[M]+ 329.12895 174.0
[M]- 329.13005 174.0
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.