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 157.8
[M+Na]+ 318.01000 169.6
[M-H]- 294.01350 161.9
[M+NH4]+ 313.05460 175.0
[M+K]+ 333.98394 158.0
[M+H-H2O]+ 278.01804 150.3
[M+HCOO]- 340.01898 176.2
[M+CH3COO]- 354.03463 208.2
[M+Na-2H]- 315.99545 161.5
[M]+ 295.02023 171.5
[M]- 295.02133 171.5
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.