CID 3076206

Brn 4750814

Structural Information

Molecular Formula
C15H18BrNO2
SMILES
CCN(CC)CC#CCOC(=O)C1=CC=C(C=C1)Br
InChI
InChI=1S/C15H18BrNO2/c1-3-17(4-2)11-5-6-12-19-15(18)13-7-9-14(16)10-8-13/h7-10H,3-4,11-12H2,1-2H3
InChIKey
RDSOCRSXXIENHA-UHFFFAOYSA-N
Compound name
4-(diethylamino)but-2-ynyl 4-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.0521 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.05938 165.8
[M+Na]+ 346.04132 176.9
[M-H]- 322.04482 169.6
[M+NH4]+ 341.08592 182.0
[M+K]+ 362.01526 164.9
[M+H-H2O]+ 306.04936 158.0
[M+HCOO]- 368.05030 183.6
[M+CH3COO]- 382.06595 213.2
[M+Na-2H]- 344.02677 168.5
[M]+ 323.05155 180.1
[M]- 323.05265 180.1
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.