CID 9554241

Brn 0942986

Structural Information

Molecular Formula
C26H35N3O2S
SMILES
CCCCCCCCCCCCSC1=CC=C(C=C1)C(=O)/C=N/NC(=O)C2=CC=NC=C2
InChI
InChI=1S/C26H35N3O2S/c1-2-3-4-5-6-7-8-9-10-11-20-32-24-14-12-22(13-15-24)25(30)21-28-29-26(31)23-16-18-27-19-17-23/h12-19,21H,2-11,20H2,1H3,(H,29,31)/b28-21+
InChIKey
ROYIJOBMUARXPX-SGWCAAJKSA-N
Compound name
N-[(E)-[2-(4-dodecylsulfanylphenyl)-2-oxoethylidene]amino]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.245 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.25228 214.2
[M+Na]+ 476.23422 215.3
[M-H]- 452.23772 218.4
[M+NH4]+ 471.27882 221.5
[M+K]+ 492.20816 208.5
[M+H-H2O]+ 436.24226 202.7
[M+HCOO]- 498.24320 230.5
[M+CH3COO]- 512.25885 239.2
[M+Na-2H]- 474.21967 212.3
[M]+ 453.24445 220.0
[M]- 453.24555 220.0
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.