CID 113170

3-pyridinecarbonitrile, 5-[[2-chloro-4-(methylsulfonyl)phenyl]azo]-4-methyl-2,6-bis[[3-(2-phenoxyethoxy)propyl]amino]-

Structural Information

Molecular Formula
C36H41ClN6O6S
SMILES
CC1=C(C(=NC(=C1N=NC2=C(C=C(C=C2)S(=O)(=O)C)Cl)NCCCOCCOC3=CC=CC=C3)NCCCOCCOC4=CC=CC=C4)C#N
InChI
InChI=1S/C36H41ClN6O6S/c1-27-31(26-38)35(39-17-9-19-46-21-23-48-28-11-5-3-6-12-28)41-36(40-18-10-20-47-22-24-49-29-13-7-4-8-14-29)34(27)43-42-33-16-15-30(25-32(33)37)50(2,44)45/h3-8,11-16,25H,9-10,17-24H2,1-2H3,(H2,39,40,41)
InChIKey
KHCSUKFEUGAVRT-UHFFFAOYSA-N
Compound name
5-[(2-chloro-4-methylsulfonylphenyl)diazenyl]-4-methyl-2,6-bis[3-(2-phenoxyethoxy)propylamino]pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

720.2497 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.25698 274.0
[M+Na]+ 743.23892 277.8
[M-H]- 719.24242 282.2
[M+NH4]+ 738.28352 270.4
[M+K]+ 759.21286 271.1
[M+H-H2O]+ 703.24696 253.5
[M+HCOO]- 765.24790 284.9
[M+CH3COO]- 779.26355 290.2
[M+Na-2H]- 741.22437 274.1
[M]+ 720.24915 280.3
[M]- 720.25025 280.3
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.