CID 3034591

Mls002706729

Structural Information

Molecular Formula
C12H16N2O2S
SMILES
CC1CC(=C(CC12C(=O)NC(=S)NC2=O)C)C
InChI
InChI=1S/C12H16N2O2S/c1-6-4-8(3)12(5-7(6)2)9(15)13-11(17)14-10(12)16/h8H,4-5H2,1-3H3,(H2,13,14,15,16,17)
InChIKey
MPUNOTZOFTXVOA-UHFFFAOYSA-N
Compound name
8,9,11-trimethyl-3-sulfanylidene-2,4-diazaspiro[5.5]undec-8-ene-1,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

252.09325 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.10053 155.1
[M+Na]+ 275.08247 163.5
[M-H]- 251.08597 155.4
[M+NH4]+ 270.12707 171.7
[M+K]+ 291.05641 157.8
[M+H-H2O]+ 235.09051 149.6
[M+HCOO]- 297.09145 163.0
[M+CH3COO]- 311.10710 189.5
[M+Na-2H]- 273.06792 154.3
[M]+ 252.09270 150.1
[M]- 252.09380 150.1
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.