CID 23388489

3-(1-pyrrolidinyl)-2-butanone

Structural Information

Molecular Formula
C8H15NO
SMILES
CC(C(=O)C)N1CCCC1
InChI
InChI=1S/C8H15NO/c1-7(8(2)10)9-5-3-4-6-9/h7H,3-6H2,1-2H3
InChIKey
IXYTUYCLJBLYKD-UHFFFAOYSA-N
Compound name
3-pyrrolidin-1-ylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

141.11537 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.12265 133.0
[M+Na]+ 164.10459 138.4
[M-H]- 140.10809 134.6
[M+NH4]+ 159.14919 154.7
[M+K]+ 180.07853 138.3
[M+H-H2O]+ 124.11263 126.9
[M+HCOO]- 186.11357 152.8
[M+CH3COO]- 200.12922 174.7
[M+Na-2H]- 162.09004 134.8
[M]+ 141.11482 130.3
[M]- 141.11592 130.3
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