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]+ 398.15331 194.7
[M+Na]+ 420.13525 200.0
[M-H]- 396.13875 202.1
[M+NH4]+ 415.17985 203.3
[M+K]+ 436.10919 194.7
[M+H-H2O]+ 380.14329 183.2
[M+HCOO]- 442.14423 210.0
[M+CH3COO]- 456.15988 223.3
[M+Na-2H]- 418.12070 195.1
[M]+ 397.14548 198.0
[M]- 397.14658 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.