CID 3076216

Brn 4759181

Structural Information

Molecular Formula
C23H34BrNO2
SMILES
CCCCCCN(CCCCCC)CC#CCOC(=O)C1=CC=C(C=C1)Br
InChI
InChI=1S/C23H34BrNO2/c1-3-5-7-9-17-25(18-10-8-6-4-2)19-11-12-20-27-23(26)21-13-15-22(24)16-14-21/h13-16H,3-10,17-20H2,1-2H3
InChIKey
ITOCWWFNHVQLBN-UHFFFAOYSA-N
Compound name
4-(dihexylamino)but-2-ynyl 4-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.17728 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.18456 197.4
[M+Na]+ 458.16650 205.4
[M-H]- 434.17000 199.7
[M+NH4]+ 453.21110 209.6
[M+K]+ 474.14044 191.7
[M+H-H2O]+ 418.17454 188.2
[M+HCOO]- 480.17548 212.8
[M+CH3COO]- 494.19113 232.9
[M+Na-2H]- 456.15195 196.3
[M]+ 435.17673 214.0
[M]- 435.17783 214.0
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.