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]+ 264.11650 160.4
[M+Na]+ 286.09844 166.1
[M-H]- 262.10194 163.8
[M+NH4]+ 281.14304 176.9
[M+K]+ 302.07238 160.9
[M+H-H2O]+ 246.10648 153.0
[M+HCOO]- 308.10742 180.8
[M+CH3COO]- 322.12307 202.7
[M+Na-2H]- 284.08389 162.0
[M]+ 263.10867 160.7
[M]- 263.10977 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.