CID 3076208

Brn 4762833

Structural Information

Molecular Formula
C27H42BrNO2
SMILES
CCCCCCCCN(CCCCCCCC)CC#CCOC(=O)C1=CC=C(C=C1)Br
InChI
InChI=1S/C27H42BrNO2/c1-3-5-7-9-11-13-21-29(22-14-12-10-8-6-4-2)23-15-16-24-31-27(30)25-17-19-26(28)20-18-25/h17-20H,3-14,21-24H2,1-2H3
InChIKey
WXUSEAOQYVWVOK-UHFFFAOYSA-N
Compound name
4-(dioctylamino)but-2-ynyl 4-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.2399 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.24718 212.7
[M+Na]+ 514.22912 219.2
[M-H]- 490.23262 214.3
[M+NH4]+ 509.27372 222.9
[M+K]+ 530.20306 204.7
[M+H-H2O]+ 474.23716 202.8
[M+HCOO]- 536.23810 226.9
[M+CH3COO]- 550.25375 242.6
[M+Na-2H]- 512.21457 209.8
[M]+ 491.23935 230.4
[M]- 491.24045 230.4
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.