CID 44145670

Niosh/es2420000

Structural Information

Molecular Formula
C24H32N6O3S2
SMILES
CCOCC/C(=N\NC(=S)NCC1=CC=C(C=C1)OC)/C=N/NC(=S)NCC2=CC=C(C=C2)OC
InChI
InChI=1S/C24H32N6O3S2/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/h5-12,17H,4,13-16H2,1-3H3,(H2,25,29,34)(H2,26,30,35)/b27-17+,28-20+
InChIKey
BJIJTSWTVUDRAC-JUZHGAENSA-N
Compound name
1-[(E)-[(1E)-4-ethoxy-1-[(4-methoxyphenyl)methylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-[(4-methoxyphenyl)methyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.19775 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.20503 219.1
[M+Na]+ 539.18697 218.1
[M-H]- 515.19047 224.9
[M+NH4]+ 534.23157 224.5
[M+K]+ 555.16091 212.1
[M+H-H2O]+ 499.19501 206.9
[M+HCOO]- 561.19595 235.3
[M+CH3COO]- 575.21160 257.9
[M+Na-2H]- 537.17242 220.1
[M]+ 516.19720 222.9
[M]- 516.19830 222.9
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.