CID 135804055

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

Structural Information

Molecular Formula
C16H17N3O4S
SMILES
C/C(=N/NC(=S)NC1=CC=C(C=C1)OC)/C2=C(C(=C(C=C2)O)O)O
InChI
InChI=1S/C16H17N3O4S/c1-9(12-7-8-13(20)15(22)14(12)21)18-19-16(24)17-10-3-5-11(23-2)6-4-10/h3-8,20-22H,1-2H3,(H2,17,19,24)/b18-9-
InChIKey
QTUKTIAUJHWHNM-NVMNQCDNSA-N
Compound name
1-(4-methoxyphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.09396 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.10124 179.5
[M+Na]+ 370.08318 188.2
[M+NH4]+ 365.12778 184.5
[M+K]+ 386.05712 182.3
[M-H]- 346.08668 182.4
[M+Na-2H]- 368.06863 184.4
[M]+ 347.09341 181.5
[M]- 347.09451 181.5
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.