CID 3038130

28921-29-1

Structural Information

Molecular Formula
C11H10N2O3S
SMILES
COC1=CC=C(C=C1)N2C(=O)CC(=O)NC2=S
InChI
InChI=1S/C11H10N2O3S/c1-16-8-4-2-7(3-5-8)13-10(15)6-9(14)12-11(13)17/h2-5H,6H2,1H3,(H,12,14,17)
InChIKey
BEXQTUOZCTYWFF-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

250.04121 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.04849 153.1
[M+Na]+ 273.03043 162.0
[M-H]- 249.03393 156.1
[M+NH4]+ 268.07503 167.6
[M+K]+ 289.00437 157.0
[M+H-H2O]+ 233.03847 145.7
[M+HCOO]- 295.03941 166.1
[M+CH3COO]- 309.05506 189.1
[M+Na-2H]- 271.01588 153.7
[M]+ 250.04066 152.1
[M]- 250.04176 152.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.