CID 3076205

Brn 4748492

Structural Information

Molecular Formula
C13H14BrNO2
SMILES
CN(C)CC#CCOC(=O)C1=CC=C(C=C1)Br
InChI
InChI=1S/C13H14BrNO2/c1-15(2)9-3-4-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,9-10H2,1-2H3
InChIKey
FPIFHWVGBQOFQI-UHFFFAOYSA-N
Compound name
4-(dimethylamino)but-2-ynyl 4-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.02078 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.02806 156.9
[M+Na]+ 318.01000 159.7
[M+NH4]+ 313.05460 158.1
[M+K]+ 333.98394 156.5
[M-H]- 294.01350 150.6
[M+Na-2H]- 315.99545 157.3
[M]+ 295.02023 153.7
[M]- 295.02133 153.7
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.