CID 3050924

Brn 0233713

Structural Information

Molecular Formula
C12H16N2O2S
SMILES
CCCC1CC=CCC12C(=O)NC(=S)NC2=O
InChI
InChI=1S/C12H16N2O2S/c1-2-5-8-6-3-4-7-12(8)9(15)13-11(17)14-10(12)16/h3-4,8H,2,5-7H2,1H3,(H2,13,14,15,16,17)
InChIKey
PCBBKKQNUZLXFS-UHFFFAOYSA-N
Compound name
11-propyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.09325 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.100526 156.1
[M+Na]+ 275.082468 162.8
[M-H]- 251.085974 155.7
[M+NH4]+ 270.127073 172.1
[M+K]+ 291.056408 157.0
[M+H-H2O]+ 235.090510 149.9
[M+HCOO]- 297.091451 164.1
[M+CH3COO]- 311.107101 186.9
[M+Na-2H]- 273.067916 156.6
[M]+ 252.09270142 150.2
[M]- 252.09379858 150.2
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.