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]+ 246.06957 154.2
[M+Na]+ 268.05151 160.6
[M-H]- 244.05501 163.0
[M+NH4]+ 263.09611 172.0
[M+K]+ 284.02545 157.8
[M+H-H2O]+ 228.05955 146.4
[M+HCOO]- 290.06049 178.1
[M+CH3COO]- 304.07614 196.2
[M+Na-2H]- 266.03696 159.3
[M]+ 245.06174 155.1
[M]- 245.06284 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.