CID 3845546

735320-30-6

Structural Information

Molecular Formula
C21H23N3O3S
SMILES
CCOC(=O)CC1=NN(C(=NC2=CC=CC=C2OC)SC1)CC3=CC=CC=C3
InChI
InChI=1S/C21H23N3O3S/c1-3-27-20(25)13-17-15-28-21(22-18-11-7-8-12-19(18)26-2)24(23-17)14-16-9-5-4-6-10-16/h4-12H,3,13-15H2,1-2H3
InChIKey
XVGAFSFCYPYVMA-UHFFFAOYSA-N
Compound name
ethyl 2-[3-benzyl-2-(2-methoxyphenyl)imino-6H-1,3,4-thiadiazin-5-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.14603 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.153306 194.7
[M+Na]+ 420.135248 200.0
[M-H]- 396.138754 202.1
[M+NH4]+ 415.179853 203.3
[M+K]+ 436.109188 194.7
[M+H-H2O]+ 380.143290 183.2
[M+HCOO]- 442.144231 210.0
[M+CH3COO]- 456.159881 223.3
[M+Na-2H]- 418.120696 195.1
[M]+ 397.14548142 198.0
[M]- 397.14657858 198.0
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

No patent data available for this compound.