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]+ 330.12708 181.0
[M+Na]+ 352.10902 185.8
[M-H]- 328.11252 189.4
[M+NH4]+ 347.15362 195.5
[M+K]+ 368.08296 182.3
[M+H-H2O]+ 312.11706 172.5
[M+HCOO]- 374.11800 202.6
[M+CH3COO]- 388.13365 213.9
[M+Na-2H]- 350.09447 181.9
[M]+ 329.11925 183.9
[M]- 329.12035 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.