CID 47002740

1-(4-chlorophenyl)-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

Structural Information

Molecular Formula
C12H11ClN2O2S
SMILES
CCC1C(=O)NC(=S)N(C1=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H11ClN2O2S/c1-2-9-10(16)14-12(18)15(11(9)17)8-5-3-7(13)4-6-8/h3-6,9H,2H2,1H3,(H,14,16,18)
InChIKey
TUSJVIDIUXHTAF-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.02298 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.030256 159.5
[M+Na]+ 305.012198 169.4
[M-H]- 281.015704 162.5
[M+NH4]+ 300.056803 173.9
[M+K]+ 320.986138 162.3
[M+H-H2O]+ 265.020240 153.0
[M+HCOO]- 327.021181 167.3
[M+CH3COO]- 341.036831 194.9
[M+Na-2H]- 302.997646 158.3
[M]+ 282.02243142 159.6
[M]- 282.02352858 159.6
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.