CID 3033750

Brn 0931215

Structural Information

Molecular Formula
C16H20ClN3O2S
SMILES
CCN(CC)CCC1C(=O)NC(=S)N(C1=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C16H20ClN3O2S/c1-3-19(4-2)10-9-13-14(21)18-16(23)20(15(13)22)12-7-5-11(17)6-8-12/h5-8,13H,3-4,9-10H2,1-2H3,(H,18,21,23)
InChIKey
SKBJTDATEPTFQD-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-5-[2-(diethylamino)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.09647 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.10375 180.5
[M+Na]+ 376.08569 187.8
[M-H]- 352.08919 184.1
[M+NH4]+ 371.13029 192.2
[M+K]+ 392.05963 181.1
[M+H-H2O]+ 336.09373 172.7
[M+HCOO]- 398.09467 188.4
[M+CH3COO]- 412.11032 215.1
[M+Na-2H]- 374.07114 177.5
[M]+ 353.09592 182.6
[M]- 353.09702 182.6
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.