CID 45054612

2-(allyloxy)benzaldehyde n-phenylthiosemicarbazone

Structural Information

Molecular Formula
C17H17N3OS
SMILES
C=CCOC1=CC=CC=C1/C=N/NC(=S)NC2=CC=CC=C2
InChI
InChI=1S/C17H17N3OS/c1-2-12-21-16-11-7-6-8-14(16)13-18-20-17(22)19-15-9-4-3-5-10-15/h2-11,13H,1,12H2,(H2,19,20,22)/b18-13+
InChIKey
IOFCBKRQQUSIKM-QGOAFFKASA-N
Compound name
1-phenyl-3-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.10922 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.116496 171.8
[M+Na]+ 334.098438 176.9
[M-H]- 310.101944 179.2
[M+NH4]+ 329.143043 186.4
[M+K]+ 350.072378 171.0
[M+H-H2O]+ 294.106480 162.7
[M+HCOO]- 356.107421 194.2
[M+CH3COO]- 370.123071 211.7
[M+Na-2H]- 332.083886 175.6
[M]+ 311.10867142 172.6
[M]- 311.10976858 172.6
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.