CID 187079

Emd-53998

Structural Information

Molecular Formula
C22H23N3O4S
SMILES
CC1C(=NNC(=O)S1)C2=CC3=C(C=C2)N(CCC3)C(=O)C4=CC(=C(C=C4)OC)OC
InChI
InChI=1S/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)
InChIKey
IZLRMTJLQCLMKF-UHFFFAOYSA-N
Compound name
5-[1-(3,4-dimethoxybenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

114
References

378
Patents

425.14093 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.14821 200.0
[M+Na]+ 448.13015 213.8
[M+NH4]+ 443.17475 206.0
[M+K]+ 464.10409 205.1
[M-H]- 424.13365 204.0
[M+Na-2H]- 446.11560 205.7
[M]+ 425.14038 203.5
[M]- 425.14148 203.5
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