CID 217367

Brn 1962291

Structural Information

Molecular Formula
C13H15NO2
SMILES
CN(C)CC#CCOC(=O)C1=CC=CC=C1
InChI
InChI=1S/C13H15NO2/c1-14(2)10-6-7-11-16-13(15)12-8-4-3-5-9-12/h3-5,8-9H,10-11H2,1-2H3
InChIKey
RFWSKQOCEPHONN-UHFFFAOYSA-N
Compound name
4-(dimethylamino)but-2-ynyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.11028 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.11756 152.0
[M+Na]+ 240.09950 160.1
[M-H]- 216.10300 154.8
[M+NH4]+ 235.14410 168.6
[M+K]+ 256.07344 157.2
[M+H-H2O]+ 200.10754 139.1
[M+HCOO]- 262.10848 170.6
[M+CH3COO]- 276.12413 199.0
[M+Na-2H]- 238.08495 155.2
[M]+ 217.10973 148.7
[M]- 217.11083 148.7
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.