CID 3033753

Brn 0932539

Structural Information

Molecular Formula
C17H23N3O3S
SMILES
CCN(CC)CCC1C(=O)NC(=S)N(C1=O)C2=CC=C(C=C2)OC
InChI
InChI=1S/C17H23N3O3S/c1-4-19(5-2)11-10-14-15(21)18-17(24)20(16(14)22)12-6-8-13(23-3)9-7-12/h6-9,14H,4-5,10-11H2,1-3H3,(H,18,21,24)
InChIKey
LJXYGPNRIBHKMM-UHFFFAOYSA-N
Compound name
5-[2-(diethylamino)ethyl]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.14603 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.15331 182.1
[M+Na]+ 372.13525 188.2
[M-H]- 348.13875 185.6
[M+NH4]+ 367.17985 192.9
[M+K]+ 388.10919 183.2
[M+H-H2O]+ 332.14329 173.1
[M+HCOO]- 394.14423 194.4
[M+CH3COO]- 408.15988 216.7
[M+Na-2H]- 370.12070 179.2
[M]+ 349.14548 184.0
[M]- 349.14658 184.0
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.