CID 566544

1-propyl-pyrrolidin-2-one

Structural Information

Molecular Formula
C7H13NO
SMILES
CCCN1CCCC1=O
InChI
InChI=1S/C7H13NO/c1-2-5-8-6-3-4-7(8)9/h2-6H2,1H3
InChIKey
DCALJVULAGICIX-UHFFFAOYSA-N
Compound name
1-propylpyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7403
Patents

127.09972 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.106996 126.9
[M+Na]+ 150.088938 134.2
[M-H]- 126.092444 128.8
[M+NH4]+ 145.133543 149.6
[M+K]+ 166.062878 133.4
[M+H-H2O]+ 110.096980 121.1
[M+HCOO]- 172.097921 149.0
[M+CH3COO]- 186.113571 171.1
[M+Na-2H]- 148.074386 131.1
[M]+ 127.09917142 125.5
[M]- 127.10026858 125.5
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