CID 56843441

3-ethoxy-2-oxobutyraldehyde bis(4-(4-methoxybenzyl)-3-thiosemicarbazone) copper

Structural Information

Molecular Formula
C24H34N6O3S2
SMILES
CCOCCC(/C=N/NC(=S)NCC1=CC=C(C=C1)OC)NNC(=S)NCC2=CC=C(C=C2)OC
InChI
InChI=1S/C24H34N6O3S2/c1-4-33-14-13-20(28-30-24(35)26-16-19-7-11-22(32-3)12-8-19)17-27-29-23(34)25-15-18-5-9-21(31-2)10-6-18/h5-12,17,20,28H,4,13-16H2,1-3H3,(H2,25,29,34)(H2,26,30,35)/b27-17+
InChIKey
WDWOHPMWQDFSQA-WPWMEQJKSA-N
Compound name
1-[(E)-[4-ethoxy-2-[2-[(4-methoxyphenyl)methylcarbamothioyl]hydrazinyl]butylidene]amino]-3-[(4-methoxyphenyl)methyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.2134 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.22068 216.8
[M+Na]+ 541.20262 215.0
[M-H]- 517.20612 221.1
[M+NH4]+ 536.24722 221.4
[M+K]+ 557.17656 208.9
[M+H-H2O]+ 501.21066 204.9
[M+HCOO]- 563.21160 231.5
[M+CH3COO]- 577.22725 257.1
[M+Na-2H]- 539.18807 217.8
[M]+ 518.21285 219.6
[M]- 518.21395 219.6
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.