CID 470733

Bdbm2084

Structural Information

Molecular Formula
C19H19N5OS
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCC4=NC=CS4)C
InChI
InChI=1S/C19H19N5OS/c1-3-24-17-14(19(25)23(2)15-5-4-8-21-18(15)24)11-13(12-22-17)6-7-16-20-9-10-26-16/h4-5,8-12H,3,6-7H2,1-2H3
InChIKey
DFMUPSGOWRYRPS-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-13-[2-(1,3-thiazol-2-yl)ethyl]-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

4
Patents

365.13104 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.13832 189.8
[M+Na]+ 388.12026 200.4
[M-H]- 364.12376 193.9
[M+NH4]+ 383.16486 200.0
[M+K]+ 404.09420 196.9
[M+H-H2O]+ 348.12830 178.9
[M+HCOO]- 410.12924 200.3
[M+CH3COO]- 424.14489 198.6
[M+Na-2H]- 386.10571 189.9
[M]+ 365.13049 191.7
[M]- 365.13159 191.7
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