CID 3032850

28921-30-4

Structural Information

Molecular Formula
C10H7ClN2O2S
SMILES
C1C(=O)NC(=S)N(C1=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C10H7ClN2O2S/c11-6-1-3-7(4-2-6)13-9(15)5-8(14)12-10(13)16/h1-4H,5H2,(H,12,14,16)
InChIKey
JAGXXLFWASGHBY-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

253.99167 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.99895 151.0
[M+Na]+ 276.98089 161.0
[M-H]- 252.98439 154.1
[M+NH4]+ 272.02549 166.3
[M+K]+ 292.95483 154.3
[M+H-H2O]+ 236.98893 144.6
[M+HCOO]- 298.98987 159.5
[M+CH3COO]- 313.00552 187.7
[M+Na-2H]- 274.96634 151.5
[M]+ 253.99112 150.0
[M]- 253.99222 150.0
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

patents stripe