CID 44151026

93588-16-0

Structural Information

Molecular Formula
C26H36N6O3S2
SMILES
CCOCC/C(=N\NC(=S)NCC1=CC=C(C=C1)OCC)/C=N/NC(=S)NCC2=CC=C(C=C2)OCC
InChI
InChI=1S/C26H36N6O3S2/c1-4-33-16-15-22(30-32-26(37)28-18-21-9-13-24(14-10-21)35-6-3)19-29-31-25(36)27-17-20-7-11-23(12-8-20)34-5-2/h7-14,19H,4-6,15-18H2,1-3H3,(H2,27,31,36)(H2,28,32,37)/b29-19+,30-22+
InChIKey
XYMGGYCBWCTTQZ-KUFPGBLPSA-N
Compound name
1-[(E)-[(1E)-4-ethoxy-1-[(4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-[(4-ethoxyphenyl)methyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.229 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.23628 226.4
[M+Na]+ 567.21822 224.6
[M-H]- 543.22172 231.8
[M+NH4]+ 562.26282 230.7
[M+K]+ 583.19216 218.2
[M+H-H2O]+ 527.22626 213.9
[M+HCOO]- 589.22720 242.1
[M+CH3COO]- 603.24285 263.5
[M+Na-2H]- 565.20367 226.7
[M]+ 544.22845 230.9
[M]- 544.22955 230.9
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.