CID 10364418

Kc-12291

Structural Information

Molecular Formula
C22H27N3O3S
SMILES
CN(CCCOC1=NSC(=N1)C2=CC=CC=C2)CCC3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C22H27N3O3S/c1-25(14-12-17-10-11-19(26-2)20(16-17)27-3)13-7-15-28-22-23-21(29-24-22)18-8-5-4-6-9-18/h4-6,8-11,16H,7,12-15H2,1-3H3
InChIKey
RHJGWXNLFGHPHA-UHFFFAOYSA-N
Compound name
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(5-phenyl-1,2,4-thiadiazol-3-yl)oxy]propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

4
Patents

413.1773 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.18458 199.3
[M+Na]+ 436.16652 205.6
[M-H]- 412.17002 207.8
[M+NH4]+ 431.21112 209.7
[M+K]+ 452.14046 201.4
[M+H-H2O]+ 396.17456 188.5
[M+HCOO]- 458.17550 217.7
[M+CH3COO]- 472.19115 227.8
[M+Na-2H]- 434.15197 198.4
[M]+ 413.17675 208.4
[M]- 413.17785 208.4
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