CID 3064647

105219-60-1

Structural Information

Molecular Formula
C20H18ClN5O2S
SMILES
CC1=NN=C2N1C3=C(C=C(S3)C(=O)N4CCOCC4)C(=NC2)C5=CC=CC=C5Cl
InChI
InChI=1S/C20H18ClN5O2S/c1-12-23-24-17-11-22-18(13-4-2-3-5-15(13)21)14-10-16(29-20(14)26(12)17)19(27)25-6-8-28-9-7-25/h2-5,10H,6-9,11H2,1H3
InChIKey
AZHYLABGKBWMMK-UHFFFAOYSA-N
Compound name
[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]-morpholin-4-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

427.08698 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.09426 199.8
[M+Na]+ 450.07620 213.3
[M+NH4]+ 445.12080 206.3
[M+K]+ 466.05014 208.7
[M-H]- 426.07970 204.4
[M+Na-2H]- 448.06165 204.4
[M]+ 427.08643 203.8
[M]- 427.08753 203.8
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

patents stripe