CID 13158559

Brn 4606421

Structural Information

Molecular Formula
C24H27N3O3S
SMILES
CC1=CC(=C(C=C1)CN2C(=O)C(C(=O)N(C2=S)C3=CC=CC=C3)CN4CCOCC4)C
InChI
InChI=1S/C24H27N3O3S/c1-17-8-9-19(18(2)14-17)15-26-22(28)21(16-25-10-12-30-13-11-25)23(29)27(24(26)31)20-6-4-3-5-7-20/h3-9,14,21H,10-13,15-16H2,1-2H3
InChIKey
LMXJLDWWXUITDM-UHFFFAOYSA-N
Compound name
1-[(2,4-dimethylphenyl)methyl]-5-(morpholin-4-ylmethyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.1773 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.18458 209.3
[M+Na]+ 460.16652 215.2
[M-H]- 436.17002 217.4
[M+NH4]+ 455.21112 213.3
[M+K]+ 476.14046 208.6
[M+H-H2O]+ 420.17456 197.1
[M+HCOO]- 482.17550 215.6
[M+CH3COO]- 496.19115 215.7
[M+Na-2H]- 458.15197 204.0
[M]+ 437.17675 206.9
[M]- 437.17785 206.9
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.