CID 470704

Bdbm2054

Structural Information

Molecular Formula
C21H19ClN4OS
SMILES
CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CSC4=CC=CC=C4)C
InChI
InChI=1S/C21H19ClN4OS/c1-3-26-19-16(21(27)25(2)17-9-10-18(22)24-20(17)26)11-14(12-23-19)13-28-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3
InChIKey
TYPYIAOCHCKFIA-UHFFFAOYSA-N
Compound name
5-chloro-2-ethyl-9-methyl-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

1
References

6
Patents

410.0968 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.10408 197.4
[M+Na]+ 433.08602 208.8
[M-H]- 409.08952 201.7
[M+NH4]+ 428.13062 206.3
[M+K]+ 449.05996 204.8
[M+H-H2O]+ 393.09406 186.5
[M+HCOO]- 455.09500 203.2
[M+CH3COO]- 469.11065 205.8
[M+Na-2H]- 431.07147 199.1
[M]+ 410.09625 200.6
[M]- 410.09735 200.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe