CID 7728676

3-phenoxybenzaldehyde n-ethylthiosemicarbazone

Structural Information

Molecular Formula
C16H17N3OS
SMILES
CCNC(=S)N/N=C/C1=CC(=CC=C1)OC2=CC=CC=C2
InChI
InChI=1S/C16H17N3OS/c1-2-17-16(21)19-18-12-13-7-6-10-15(11-13)20-14-8-4-3-5-9-14/h3-12H,2H2,1H3,(H2,17,19,21)/b18-12+
InChIKey
IQUIEFHNOSNCAW-LDADJPATSA-N
Compound name
1-ethyl-3-[(E)-(3-phenoxyphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.10922 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.11650 168.1
[M+Na]+ 322.09844 173.3
[M-H]- 298.10194 175.6
[M+NH4]+ 317.14304 183.3
[M+K]+ 338.07238 168.3
[M+H-H2O]+ 282.10648 159.2
[M+HCOO]- 344.10742 190.6
[M+CH3COO]- 358.12307 209.5
[M+Na-2H]- 320.08389 172.4
[M]+ 299.10867 169.3
[M]- 299.10977 169.3
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.