CID 3076204

Brn 4759025

Structural Information

Molecular Formula
C27H43NO2
SMILES
CCCCCCCCN(CCCCCCCC)CC#CCOC(=O)C1=CC=CC=C1
InChI
InChI=1S/C27H43NO2/c1-3-5-7-9-11-16-22-28(23-17-12-10-8-6-4-2)24-18-19-25-30-27(29)26-20-14-13-15-21-26/h13-15,20-21H,3-12,16-17,22-25H2,1-2H3
InChIKey
VIBAYVWTYWMOOS-UHFFFAOYSA-N
Compound name
4-(dioctylamino)but-2-ynyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.32938 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.33666 206.8
[M+Na]+ 436.31860 209.4
[M-H]- 412.32210 207.1
[M+NH4]+ 431.36320 216.1
[M+K]+ 452.29254 203.3
[M+H-H2O]+ 396.32664 191.5
[M+HCOO]- 458.32758 221.1
[M+CH3COO]- 472.34323 236.2
[M+Na-2H]- 434.30405 203.5
[M]+ 413.32883 208.1
[M]- 413.32993 208.1
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.