CID 135804051

4-(p-ethoxyphenyl)-1-(2,3,4-trihydroxyacetophenone)-3-thiosemicarbazone

Structural Information

Molecular Formula
C17H19N3O4S
SMILES
CCOC1=CC=C(C=C1)NC(=S)N/N=C(/C)\C2=C(C(=C(C=C2)O)O)O
InChI
InChI=1S/C17H19N3O4S/c1-3-24-12-6-4-11(5-7-12)18-17(25)20-19-10(2)13-8-9-14(21)16(23)15(13)22/h4-9,21-23H,3H2,1-2H3,(H2,18,20,25)/b19-10-
InChIKey
IVXQTEPGJVXVMS-GRSHGNNSSA-N
Compound name
1-(4-ethoxyphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.10962 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.11690 183.8
[M+Na]+ 384.09884 192.2
[M+NH4]+ 379.14344 188.6
[M+K]+ 400.07278 186.1
[M-H]- 360.10234 186.7
[M+Na-2H]- 382.08429 188.4
[M]+ 361.10907 185.7
[M]- 361.11017 185.7
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.