CID 3033747

Brn 0929957

Structural Information

Molecular Formula
C14H16ClN3O2S
SMILES
CN(C)CCC1C(=O)NC(=S)N(C1=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C14H16ClN3O2S/c1-17(2)8-7-11-12(19)16-14(21)18(13(11)20)10-5-3-9(15)4-6-10/h3-6,11H,7-8H2,1-2H3,(H,16,19,21)
InChIKey
AXLFANZXIQJWGJ-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-5-[2-(dimethylamino)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.0652 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.07248 172.0
[M+Na]+ 348.05442 180.2
[M-H]- 324.05792 176.0
[M+NH4]+ 343.09902 184.8
[M+K]+ 364.02836 173.9
[M+H-H2O]+ 308.06246 164.6
[M+HCOO]- 370.06340 180.5
[M+CH3COO]- 384.07905 209.2
[M+Na-2H]- 346.03987 169.9
[M]+ 325.06465 173.4
[M]- 325.06575 173.4
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.