CID 20042790

3-chloro-1-methylpyrrolidin-2-one

Structural Information

Molecular Formula
C5H8ClNO
SMILES
CN1CCC(C1=O)Cl
InChI
InChI=1S/C5H8ClNO/c1-7-3-2-4(6)5(7)8/h4H,2-3H2,1H3
InChIKey
PQKMUKHMGLBPKG-UHFFFAOYSA-N
Compound name
3-chloro-1-methylpyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

133.02943 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.036706 124.0
[M+Na]+ 156.018648 133.8
[M-H]- 132.022154 126.4
[M+NH4]+ 151.063253 147.5
[M+K]+ 171.992588 131.4
[M+H-H2O]+ 116.026690 119.4
[M+HCOO]- 178.027631 142.0
[M+CH3COO]- 192.043281 170.0
[M+Na-2H]- 154.004096 128.0
[M]+ 133.02888142 123.9
[M]- 133.02997858 123.9
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