CID 9589538

2-furaldehyde, 4-(4-((3-methyl-2-butenyl)oxy)phenyl)thiosemicarbazone

Structural Information

Molecular Formula
C17H19N3O2S
SMILES
CC(=CCOC1=CC=C(C=C1)NC(=S)N/N=C/C2=CC=CO2)C
InChI
InChI=1S/C17H19N3O2S/c1-13(2)9-11-22-15-7-5-14(6-8-15)19-17(23)20-18-12-16-4-3-10-21-16/h3-10,12H,11H2,1-2H3,(H2,19,20,23)/b18-12+
InChIKey
WVIRTQWWAWGYQB-LDADJPATSA-N
Compound name
1-[(E)-furan-2-ylmethylideneamino]-3-[4-(3-methylbut-2-enoxy)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.1198 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.127076 181.0
[M+Na]+ 352.109018 185.8
[M-H]- 328.112524 189.4
[M+NH4]+ 347.153623 195.5
[M+K]+ 368.082958 182.3
[M+H-H2O]+ 312.117060 172.5
[M+HCOO]- 374.118001 202.6
[M+CH3COO]- 388.133651 213.9
[M+Na-2H]- 350.094466 181.9
[M]+ 329.11925142 183.9
[M]- 329.12034858 183.9
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.