CID 49767497

2-chloro-11-ethyl-8-[(3-methoxyphenyl)sulfanylmethyl]-5h-dipyrido[[?],[?]][1,4]diazepin-6-one

Structural Information

Molecular Formula
C21H19ClN4O2S
SMILES
CCN1C2=C(C=CC(=N2)Cl)NC(=O)C3=C1N=CC(=C3)CSC4=CC=CC(=C4)OC
InChI
InChI=1S/C21H19ClN4O2S/c1-3-26-19-16(21(27)24-17-7-8-18(22)25-20(17)26)9-13(11-23-19)12-29-15-6-4-5-14(10-15)28-2/h4-11H,3,12H2,1-2H3,(H,24,27)
InChIKey
VADLKMVFQPKLMD-UHFFFAOYSA-N
Compound name
5-chloro-2-ethyl-13-[(3-methoxyphenyl)sulfanylmethyl]-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

426.09174 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.09902 199.9
[M+Na]+ 449.08096 210.5
[M-H]- 425.08446 203.1
[M+NH4]+ 444.12556 207.5
[M+K]+ 465.05490 206.8
[M+H-H2O]+ 409.08900 189.3
[M+HCOO]- 471.08994 204.6
[M+CH3COO]- 485.10559 207.5
[M+Na-2H]- 447.06641 201.6
[M]+ 426.09119 202.8
[M]- 426.09229 202.8
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.