CID 135442842

Nsc659398

Structural Information

Molecular Formula
C20H26N2O4S
SMILES
CC1(CC(=C(C(=O)C1)/C=N/C(=S)NCCC2=CC(=C(C=C2)OC)OC)O)C
InChI
InChI=1S/C20H26N2O4S/c1-20(2)10-15(23)14(16(24)11-20)12-22-19(27)21-8-7-13-5-6-17(25-3)18(9-13)26-4/h5-6,9,12,23H,7-8,10-11H2,1-4H3,(H,21,27)/b22-12+
InChIKey
MDRQSWKTUCKFCP-WSDLNYQXSA-N
Compound name
(3E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-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

390.16132 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.16860 190.6
[M+Na]+ 413.15054 196.2
[M-H]- 389.15404 196.7
[M+NH4]+ 408.19514 204.2
[M+K]+ 429.12448 192.0
[M+H-H2O]+ 373.15858 183.0
[M+HCOO]- 435.15952 207.0
[M+CH3COO]- 449.17517 224.8
[M+Na-2H]- 411.13599 189.7
[M]+ 390.16077 194.8
[M]- 390.16187 194.8
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.