CID 13158557

Brn 4603356

Structural Information

Molecular Formula
C25H29N3O2S
SMILES
CC1=CC(=C(C=C1)CN2C(=O)C(C(=O)N(C2=S)C3=CC=CC=C3)CN4CCCCC4)C
InChI
InChI=1S/C25H29N3O2S/c1-18-11-12-20(19(2)15-18)16-27-23(29)22(17-26-13-7-4-8-14-26)24(30)28(25(27)31)21-9-5-3-6-10-21/h3,5-6,9-12,15,22H,4,7-8,13-14,16-17H2,1-2H3
InChIKey
VWDPZHPLCDJIMR-UHFFFAOYSA-N
Compound name
1-[(2,4-dimethylphenyl)methyl]-3-phenyl-5-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.19806 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.20534 209.2
[M+Na]+ 458.18728 214.6
[M-H]- 434.19078 216.4
[M+NH4]+ 453.23188 214.6
[M+K]+ 474.16122 206.2
[M+H-H2O]+ 418.19532 196.9
[M+HCOO]- 480.19626 215.7
[M+CH3COO]- 494.21191 215.3
[M+Na-2H]- 456.17273 203.0
[M]+ 435.19751 205.3
[M]- 435.19861 205.3
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.