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]+ 260.08522 159.2
[M+Na]+ 282.06716 166.1
[M-H]- 258.07066 168.3
[M+NH4]+ 277.11176 176.8
[M+K]+ 298.04110 163.0
[M+H-H2O]+ 242.07520 151.5
[M+HCOO]- 304.07614 182.8
[M+CH3COO]- 318.09179 200.4
[M+Na-2H]- 280.05261 163.1
[M]+ 259.07739 160.8
[M]- 259.07849 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.