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]+ 414.336656 206.8
[M+Na]+ 436.318598 209.4
[M-H]- 412.322104 207.1
[M+NH4]+ 431.363203 216.1
[M+K]+ 452.292538 203.3
[M+H-H2O]+ 396.326640 191.5
[M+HCOO]- 458.327581 221.1
[M+CH3COO]- 472.343231 236.2
[M+Na-2H]- 434.304046 203.5
[M]+ 413.32883142 208.1
[M]- 413.32992858 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.