CID 135842025

3-allyl-2-hydroxybenzaldehyde n-ethylthiosemicarbazone

Structural Information

Molecular Formula
C13H17N3OS
SMILES
CCNC(=S)N/N=C/C1=CC=CC(=C1O)CC=C
InChI
InChI=1S/C13H17N3OS/c1-3-6-10-7-5-8-11(12(10)17)9-15-16-13(18)14-4-2/h3,5,7-9,17H,1,4,6H2,2H3,(H2,14,16,18)/b15-9+
InChIKey
APQLTOYWKVNELW-OQLLNIDSSA-N
Compound name
1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.10922 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.116496 160.4
[M+Na]+ 286.098438 166.1
[M-H]- 262.101944 163.8
[M+NH4]+ 281.143043 176.9
[M+K]+ 302.072378 160.9
[M+H-H2O]+ 246.106480 153.0
[M+HCOO]- 308.107421 180.8
[M+CH3COO]- 322.123071 202.7
[M+Na-2H]- 284.083886 162.0
[M]+ 263.10867142 160.7
[M]- 263.10976858 160.7
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.