CID 3087284

113825-82-4

Structural Information

Molecular Formula
C21H20ClN5O2S
SMILES
CC1=NN=C2N1C3=C(C=C(S3)CC(=O)N4CCOCC4)C(=NC2)C5=CC=CC=C5Cl
InChI
InChI=1S/C21H20ClN5O2S/c1-13-24-25-18-12-23-20(15-4-2-3-5-17(15)22)16-10-14(30-21(16)27(13)18)11-19(28)26-6-8-29-9-7-26/h2-5,10H,6-9,11-12H2,1H3
InChIKey
NTMMXSYCPSXHFZ-UHFFFAOYSA-N
Compound name
2-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-morpholin-4-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

441.10263 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.10991 203.9
[M+Na]+ 464.09185 217.2
[M+NH4]+ 459.13645 210.2
[M+K]+ 480.06579 212.4
[M-H]- 440.09535 208.4
[M+Na-2H]- 462.07730 208.3
[M]+ 441.10208 207.9
[M]- 441.10318 207.9
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

patents stripe