CID 44148027

Niosh/es2385000

Structural Information

Molecular Formula
C24H30Br2N6O3S2
SMILES
CCOCC/C(=N\NC(=S)NCC1=CC(=C(C=C1)OC)Br)/C=N/NC(=S)NCC2=CC(=C(C=C2)OC)Br
InChI
InChI=1S/C24H30Br2N6O3S2/c1-4-35-10-9-18(30-32-24(37)28-14-17-6-8-22(34-3)20(26)12-17)15-29-31-23(36)27-13-16-5-7-21(33-2)19(25)11-16/h5-8,11-12,15H,4,9-10,13-14H2,1-3H3,(H2,27,31,36)(H2,28,32,37)/b29-15+,30-18+
InChIKey
OWQVCTUEMAXASL-DZDSZKGDSA-N
Compound name
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(E)-[(1E)-1-[(3-bromo-4-methoxyphenyl)methylcarbamothioylhydrazinylidene]-4-ethoxybutan-2-ylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.01874 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.02602 191.8
[M+Na]+ 695.00796 194.6
[M-H]- 671.01146 199.0
[M+NH4]+ 690.05256 197.8
[M+K]+ 710.98190 174.5
[M+H-H2O]+ 655.01600 191.0
[M+HCOO]- 717.01694 201.0
[M+CH3COO]- 731.03259 266.2
[M+Na-2H]- 692.99341 194.7
[M]+ 672.01819 226.7
[M]- 672.01929 226.7
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.