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]+ 267.079776 158.4
[M+Na]+ 289.061718 167.2
[M-H]- 265.065224 161.2
[M+NH4]+ 284.106323 176.3
[M+K]+ 305.035658 162.1
[M+H-H2O]+ 249.069760 153.2
[M+HCOO]- 311.070701 169.4
[M+CH3COO]- 325.086351 191.4
[M+Na-2H]- 287.047166 155.2
[M]+ 266.07195142 155.3
[M]- 266.07304858 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.