CID 470706

Bdbm2056

Structural Information

Molecular Formula
C21H19ClN4O3S
SMILES
CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CS(=O)(=O)C4=CC=CC=C4)C
InChI
InChI=1S/C21H19ClN4O3S/c1-3-26-19-16(21(27)25(2)17-9-10-18(22)24-20(17)26)11-14(12-23-19)13-30(28,29)15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3
InChIKey
JWDXFZMJSOKLBM-UHFFFAOYSA-N
Compound name
13-(benzenesulfonylmethyl)-5-chloro-2-ethyl-9-methyl-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

1
References

3
Patents

442.08664 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.09392 205.8
[M+Na]+ 465.07586 217.1
[M-H]- 441.07936 210.6
[M+NH4]+ 460.12046 213.2
[M+K]+ 481.04980 214.4
[M+H-H2O]+ 425.08390 195.2
[M+HCOO]- 487.08484 210.6
[M+CH3COO]- 501.10049 213.7
[M+Na-2H]- 463.06131 208.6
[M]+ 442.08609 209.8
[M]- 442.08719 209.8
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.