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]+ 330.136776 174.2
[M+Na]+ 352.118718 182.7
[M-H]- 328.122224 178.1
[M+NH4]+ 347.163323 188.1
[M+K]+ 368.092658 181.4
[M+H-H2O]+ 312.126760 166.4
[M+HCOO]- 374.127701 186.4
[M+CH3COO]- 388.143351 184.2
[M+Na-2H]- 350.104166 177.9
[M]+ 329.12895142 174.0
[M]- 329.13004858 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.