CID 247984

3,5,5-trimethylpyrrolidin-2-one

Structural Information

Molecular Formula
C7H13NO
SMILES
CC1CC(NC1=O)(C)C
InChI
InChI=1S/C7H13NO/c1-5-4-7(2,3)8-6(5)9/h5H,4H2,1-3H3,(H,8,9)
InChIKey
JJXUKXQTFKDOSH-UHFFFAOYSA-N
Compound name
3,5,5-trimethylpyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

127.09972 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.10700 125.3
[M+Na]+ 150.08894 134.1
[M-H]- 126.09244 126.6
[M+NH4]+ 145.13354 149.7
[M+K]+ 166.06288 132.5
[M+H-H2O]+ 110.09698 121.2
[M+HCOO]- 172.09792 146.0
[M+CH3COO]- 186.11357 169.0
[M+Na-2H]- 148.07439 129.7
[M]+ 127.09917 122.7
[M]- 127.10027 122.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe