CID 747238

91393-32-7

Structural Information

Molecular Formula
C12H12N2O3S
SMILES
CCOC1=CC=C(C=C1)N2C(=O)CC(=O)NC2=S
InChI
InChI=1S/C12H12N2O3S/c1-2-17-9-5-3-8(4-6-9)14-11(16)7-10(15)13-12(14)18/h3-6H,2,7H2,1H3,(H,13,15,18)
InChIKey
GYZMDSSTMINRRY-UHFFFAOYSA-N
Compound name
1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

264.05685 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.06413 157.4
[M+Na]+ 287.04607 165.8
[M-H]- 263.04957 160.2
[M+NH4]+ 282.09067 171.3
[M+K]+ 303.02001 160.6
[M+H-H2O]+ 247.05411 149.8
[M+HCOO]- 309.05505 170.1
[M+CH3COO]- 323.07070 192.1
[M+Na-2H]- 285.03152 157.5
[M]+ 264.05630 156.7
[M]- 264.05740 156.7
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