CID 135442843

Nsc659421

Structural Information

Molecular Formula
C11H14N2O2S2
SMILES
CC1(CC(=C(C(=O)C1)C=NC(=S)C(=S)N)O)C
InChI
InChI=1S/C11H14N2O2S2/c1-11(2)3-7(14)6(8(15)4-11)5-13-10(17)9(12)16/h5,14H,3-4H2,1-2H3,(H2,12,16)
InChIKey
OXXPKWDYTFEPLI-UHFFFAOYSA-N
Compound name
N'-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]ethanedithioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.04968 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.05696 156.0
[M+Na]+ 293.03890 162.0
[M-H]- 269.04240 158.0
[M+NH4]+ 288.08350 173.9
[M+K]+ 309.01284 156.7
[M+H-H2O]+ 253.04694 150.8
[M+HCOO]- 315.04788 165.5
[M+CH3COO]- 329.06353 199.2
[M+Na-2H]- 291.02435 154.3
[M]+ 270.04913 154.2
[M]- 270.05023 154.2
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.