CID 3004468

Nsc657447

Structural Information

Molecular Formula
C12H14N2O3S
SMILES
CC1(CC(=O)C(=CN2C(=O)CNC2=S)C(=O)C1)C
InChI
InChI=1S/C12H14N2O3S/c1-12(2)3-8(15)7(9(16)4-12)6-14-10(17)5-13-11(14)18/h6H,3-5H2,1-2H3,(H,13,18)
InChIKey
LTIRCGUYBIWMNI-UHFFFAOYSA-N
Compound name
5,5-dimethyl-2-[(5-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]cyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.0725 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.07978 158.4
[M+Na]+ 289.06172 167.2
[M-H]- 265.06522 161.2
[M+NH4]+ 284.10632 176.3
[M+K]+ 305.03566 162.1
[M+H-H2O]+ 249.06976 153.2
[M+HCOO]- 311.07070 169.4
[M+CH3COO]- 325.08635 191.4
[M+Na-2H]- 287.04717 155.2
[M]+ 266.07195 155.3
[M]- 266.07305 155.3
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.