CID 5275471

N,n-dimethyl-2,3-bis(5-phenethyl-2-thioxo-1,3,5-thiadiazinan-3-yl)propanamide

Structural Information

Molecular Formula
C27H35N5OS4
SMILES
CN(C)C(=O)C(CN1CN(CSC1=S)CCC2=CC=CC=C2)N3CN(CSC3=S)CCC4=CC=CC=C4
InChI
InChI=1S/C27H35N5OS4/c1-28(2)25(33)24(32-19-30(21-37-27(32)35)16-14-23-11-7-4-8-12-23)17-31-18-29(20-36-26(31)34)15-13-22-9-5-3-6-10-22/h3-12,24H,13-21H2,1-2H3
InChIKey
NXCPDXRALYSKPC-UHFFFAOYSA-N
Compound name
N,N-dimethyl-2,3-bis[5-(2-phenylethyl)-2-sulfanylidene-1,3,5-thiadiazinan-3-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

573.1724 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.17968 217.7
[M+Na]+ 596.16162 219.1
[M-H]- 572.16512 219.9
[M+NH4]+ 591.20622 216.8
[M+K]+ 612.13556 207.0
[M+H-H2O]+ 556.16966 208.7
[M+HCOO]- 618.17060 207.5
[M+CH3COO]- 632.18625 218.8
[M+Na-2H]- 594.14707 214.5
[M]+ 573.17185 211.1
[M]- 573.17295 211.1
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

No patent data available for this compound.