CID 5332459

4-ethoxybenzaldehyde n-(3-methylphenyl)thiosemicarbazone

Structural Information

Molecular Formula
C17H19N3OS
SMILES
CCOC1=CC=C(C=C1)/C=N/NC(=S)NC2=CC=CC(=C2)C
InChI
InChI=1S/C17H19N3OS/c1-3-21-16-9-7-14(8-10-16)12-18-20-17(22)19-15-6-4-5-13(2)11-15/h4-12H,3H2,1-2H3,(H2,19,20,22)/b18-12+
InChIKey
BLWUQOMQBZCPNY-LDADJPATSA-N
Compound name
1-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.12488 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.13216 173.0
[M+Na]+ 336.11410 178.6
[M-H]- 312.11760 180.7
[M+NH4]+ 331.15870 187.9
[M+K]+ 352.08804 173.4
[M+H-H2O]+ 296.12214 164.0
[M+HCOO]- 358.12308 195.1
[M+CH3COO]- 372.13873 213.6
[M+Na-2H]- 334.09955 176.0
[M]+ 313.12433 174.9
[M]- 313.12543 174.9
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.