CID 96365834

Schembl17043265

Structural Information

Molecular Formula
C15H21NO
SMILES
CC[C@@H](C(=O)C1=CC=C(C=C1)C)N2CCCC2
InChI
InChI=1S/C15H21NO/c1-3-14(16-10-4-5-11-16)15(17)13-8-6-12(2)7-9-13/h6-9,14H,3-5,10-11H2,1-2H3/t14-/m0/s1
InChIKey
NXNPGAAZKYDOPW-AWEZNQCLSA-N
Compound name
(2S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

231.16231 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.16959 156.4
[M+Na]+ 254.15153 161.1
[M-H]- 230.15503 161.0
[M+NH4]+ 249.19613 174.4
[M+K]+ 270.12547 158.4
[M+H-H2O]+ 214.15957 148.7
[M+HCOO]- 276.16051 175.5
[M+CH3COO]- 290.17616 192.3
[M+Na-2H]- 252.13698 156.2
[M]+ 231.16176 154.1
[M]- 231.16286 154.1
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