CID 135442837

Nsc658896

Structural Information

Molecular Formula
C18H22N2O2S
SMILES
CC1(CC(=C(C(=O)C1)/C=N/C(=S)NCCC2=CC=CC=C2)O)C
InChI
InChI=1S/C18H22N2O2S/c1-18(2)10-15(21)14(16(22)11-18)12-20-17(23)19-9-8-13-6-4-3-5-7-13/h3-7,12,21H,8-11H2,1-2H3,(H,19,23)/b20-12+
InChIKey
LYSCHZAFBFTBOU-UDWIEESQSA-N
Compound name
(1E)-1-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]-3-(2-phenylethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.1402 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.14748 176.9
[M+Na]+ 353.12942 182.3
[M-H]- 329.13292 182.9
[M+NH4]+ 348.17402 192.8
[M+K]+ 369.10336 177.0
[M+H-H2O]+ 313.13746 169.6
[M+HCOO]- 375.13840 193.7
[M+CH3COO]- 389.15405 211.9
[M+Na-2H]- 351.11487 177.7
[M]+ 330.13965 176.8
[M]- 330.14075 176.8
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.