CID 9589159

123988-72-7

Structural Information

Molecular Formula
C20H24N6O2S2
SMILES
COC1=CC=C(C=C1)CNC(=S)NN=C/C=N/NC(=S)NCC2=CC=C(C=C2)OC
InChI
InChI=1S/C20H24N6O2S2/c1-27-17-7-3-15(4-8-17)13-21-19(29)25-23-11-12-24-26-20(30)22-14-16-5-9-18(28-2)10-6-16/h3-12H,13-14H2,1-2H3,(H2,21,25,29)(H2,22,26,30)/b23-11+,24-12?
InChIKey
NYRLMLIHNWXSOE-NWXYGCMASA-N
Compound name
1-[(4-methoxyphenyl)methyl]-3-[[(2E)-2-[(4-methoxyphenyl)methylcarbamothioylhydrazinylidene]ethylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.14023 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.14751 199.9
[M+Na]+ 467.12945 201.7
[M-H]- 443.13295 206.7
[M+NH4]+ 462.17405 208.6
[M+K]+ 483.10339 194.9
[M+H-H2O]+ 427.13749 188.6
[M+HCOO]- 489.13843 218.4
[M+CH3COO]- 503.15408 243.7
[M+Na-2H]- 465.11490 203.0
[M]+ 444.13968 201.8
[M]- 444.14078 201.8
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.