CID 5338339

2-furaldehyde n-(3-methylphenyl)thiosemicarbazone

Structural Information

Molecular Formula
C13H13N3OS
SMILES
CC1=CC(=CC=C1)NC(=S)N/N=C/C2=CC=CO2
InChI
InChI=1S/C13H13N3OS/c1-10-4-2-5-11(8-10)15-13(18)16-14-9-12-6-3-7-17-12/h2-9H,1H3,(H2,15,16,18)/b14-9+
InChIKey
KXLGFSQJDTYOEJ-NTEUORMPSA-N
Compound name
1-[(E)-furan-2-ylmethylideneamino]-3-(3-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.07794 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.085216 159.2
[M+Na]+ 282.067158 166.1
[M-H]- 258.070664 168.3
[M+NH4]+ 277.111763 176.8
[M+K]+ 298.041098 163.0
[M+H-H2O]+ 242.075200 151.5
[M+HCOO]- 304.076141 182.8
[M+CH3COO]- 318.091791 200.4
[M+Na-2H]- 280.052606 163.1
[M]+ 259.07739142 160.8
[M]- 259.07848858 160.8
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.