CID 5717720

2-furaldehyde, 4-phenylthiosemicarbazone

Structural Information

Molecular Formula
C12H11N3OS
SMILES
C1=CC=C(C=C1)NC(=S)N/N=C/C2=CC=CO2
InChI
InChI=1S/C12H11N3OS/c17-12(14-10-5-2-1-3-6-10)15-13-9-11-7-4-8-16-11/h1-9H,(H2,14,15,17)/b13-9+
InChIKey
VEVZWLDVAFRIQA-UKTHLTGXSA-N
Compound name
1-[(E)-furan-2-ylmethylideneamino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

245.06229 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.069566 154.2
[M+Na]+ 268.051508 160.6
[M-H]- 244.055014 163.0
[M+NH4]+ 263.096113 172.0
[M+K]+ 284.025448 157.8
[M+H-H2O]+ 228.059550 146.4
[M+HCOO]- 290.060491 178.1
[M+CH3COO]- 304.076141 196.2
[M+Na-2H]- 266.036956 159.3
[M]+ 245.06174142 155.1
[M]- 245.06283858 155.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.