CID 135804054

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

Structural Information

Molecular Formula
C16H17N3O4S
SMILES
C/C(=N/NC(=S)NC1=CC(=CC=C1)OC)/C2=C(C(=C(C=C2)O)O)O
InChI
InChI=1S/C16H17N3O4S/c1-9(12-6-7-13(20)15(22)14(12)21)18-19-16(24)17-10-4-3-5-11(8-10)23-2/h3-8,20-22H,1-2H3,(H2,17,19,24)/b18-9-
InChIKey
UCEAVGYSDQDNJJ-NVMNQCDNSA-N
Compound name
1-(3-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 178.2
[M+Na]+ 370.08318 183.3
[M-H]- 346.08668 182.4
[M+NH4]+ 365.12778 189.5
[M+K]+ 386.05712 178.6
[M+H-H2O]+ 330.09122 169.9
[M+HCOO]- 392.09216 195.5
[M+CH3COO]- 406.10781 214.2
[M+Na-2H]- 368.06863 178.6
[M]+ 347.09341 178.5
[M]- 347.09451 178.5
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.