CID 135687057

Einecs 251-758-6

Structural Information

Molecular Formula
C46H55Cl3N6O5
SMILES
CCCCCCCCCCCCCCCC1=CC(=CC=C1)OCCOC(=O)NC2=CC=C(C=C2)N=C3C(C(=O)N(N3)C4=C(C=C(C=C4Cl)Cl)Cl)N=NC5=CC=C(C=C5)OC
InChI
InChI=1S/C46H55Cl3N6O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-33-18-16-19-39(30-33)59-28-29-60-46(57)51-36-22-20-35(21-23-36)50-44-42(53-52-37-24-26-38(58-2)27-25-37)45(56)55(54-44)43-40(48)31-34(47)32-41(43)49/h16,18-27,30-32,42H,3-15,17,28-29H2,1-2H3,(H,50,54)(H,51,57)
InChIKey
SGSWOVJPIPGGEE-UHFFFAOYSA-N
Compound name
2-(3-pentadecylphenoxy)ethyl N-[4-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

876.32996 Da
Monoisotopic Mass

15.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.337236 309.0
[M+Na]+ 899.319178 308.3
[M-H]- 875.322684 319.5
[M+NH4]+ 894.363783 301.1
[M+K]+ 915.293118 300.9
[M+H-H2O]+ 859.327220 292.7
[M+HCOO]- 921.328161 313.5
[M+CH3COO]- 935.343811 313.7
[M+Na-2H]- 897.304626 299.1
[M]+ 876.32941142 321.6
[M]- 876.33050858 321.6
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.