CID 49767496

2-chloro-11-ethyl-8-(phenylsulfanylmethyl)-5h-dipyrido[[?],[?]][1,4]diazepin-6-one

Structural Information

Molecular Formula
C20H17ClN4OS
SMILES
CCN1C2=C(C=CC(=N2)Cl)NC(=O)C3=C1N=CC(=C3)CSC4=CC=CC=C4
InChI
InChI=1S/C20H17ClN4OS/c1-2-25-18-15(20(26)23-16-8-9-17(21)24-19(16)25)10-13(11-22-18)12-27-14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H,23,26)
InChIKey
PQWYDLWJWXXZNG-UHFFFAOYSA-N
Compound name
5-chloro-2-ethyl-13-(phenylsulfanylmethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.08115 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.08843 192.3
[M+Na]+ 419.07037 202.9
[M-H]- 395.07387 195.3
[M+NH4]+ 414.11497 200.9
[M+K]+ 435.04431 198.4
[M+H-H2O]+ 379.07841 181.8
[M+HCOO]- 441.07935 197.2
[M+CH3COO]- 455.09500 200.3
[M+Na-2H]- 417.05582 194.9
[M]+ 396.08060 193.3
[M]- 396.08170 193.3
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.