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

literature stripe

Patent stripe

patents stripe