CID 5277433

2-(3,4-dimethyl-2,5-dihydro-1h-pyrrol-2-yl)-1-methylethyl pentanoate

Structural Information

Molecular Formula
C14H25NO2
SMILES
CCCCC(=O)OC(C)CC1C(=C(CN1)C)C
InChI
InChI=1S/C14H25NO2/c1-5-6-7-14(16)17-11(3)8-13-12(4)10(2)9-15-13/h11,13,15H,5-9H2,1-4H3
InChIKey
WVKNDJSJSSMXDJ-UHFFFAOYSA-N
Compound name
1-(3,4-dimethyl-2,5-dihydro-1H-pyrrol-2-yl)propan-2-yl pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

19
Patents

239.18852 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.19580 161.0
[M+Na]+ 262.17774 166.4
[M-H]- 238.18124 161.3
[M+NH4]+ 257.22234 178.8
[M+K]+ 278.15168 164.1
[M+H-H2O]+ 222.18578 154.7
[M+HCOO]- 284.18672 179.0
[M+CH3COO]- 298.20237 193.3
[M+Na-2H]- 260.16319 158.9
[M]+ 239.18797 162.2
[M]- 239.18907 162.2
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.