CID 413856

Nsc 52875

Structural Information

Molecular Formula
C18H23NO2
SMILES
CN(C)CC#CCOC(=O)C1(CCCC1)C2=CC=CC=C2
InChI
InChI=1S/C18H23NO2/c1-19(2)14-8-9-15-21-17(20)18(12-6-7-13-18)16-10-4-3-5-11-16/h3-5,10-11H,6-7,12-15H2,1-2H3
InChIKey
XYRYIKIKHWTGLL-UHFFFAOYSA-N
Compound name
4-(dimethylamino)but-2-ynyl 1-phenylcyclopentane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.17288 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.18016 174.2
[M+Na]+ 308.16210 181.3
[M-H]- 284.16560 178.9
[M+NH4]+ 303.20670 191.3
[M+K]+ 324.13604 175.3
[M+H-H2O]+ 268.17014 160.8
[M+HCOO]- 330.17108 190.6
[M+CH3COO]- 344.18673 208.6
[M+Na-2H]- 306.14755 174.1
[M]+ 285.17233 168.5
[M]- 285.17343 168.5
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.