CID 135442839

Nsc658903

Structural Information

Molecular Formula
C16H24N2O2S
SMILES
CC1(CC(=C(C(=O)C1)/C=N/C(=S)NC2CCCCC2)O)C
InChI
InChI=1S/C16H24N2O2S/c1-16(2)8-13(19)12(14(20)9-16)10-17-15(21)18-11-6-4-3-5-7-11/h10-11,19H,3-9H2,1-2H3,(H,18,21)/b17-10+
InChIKey
ZIRUOZHEFWVGEL-LICLKQGHSA-N
Compound name
(3E)-1-cyclohexyl-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.15585 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.16313 171.5
[M+Na]+ 331.14507 174.7
[M-H]- 307.14857 176.6
[M+NH4]+ 326.18967 188.0
[M+K]+ 347.11901 170.6
[M+H-H2O]+ 291.15311 164.9
[M+HCOO]- 353.15405 184.6
[M+CH3COO]- 367.16970 207.1
[M+Na-2H]- 329.13052 170.6
[M]+ 308.15530 166.6
[M]- 308.15640 166.6
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.