CID 58549977

3-amino-1-[(4-methylphenyl)methyl]pyrrolidin-2-one

Structural Information

Molecular Formula
C12H16N2O
SMILES
CC1=CC=C(C=C1)CN2CCC(C2=O)N
InChI
InChI=1S/C12H16N2O/c1-9-2-4-10(5-3-9)8-14-7-6-11(13)12(14)15/h2-5,11H,6-8,13H2,1H3
InChIKey
UMSFRZDUTOFNMX-UHFFFAOYSA-N
Compound name
3-amino-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

204.12627 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.133546 145.9
[M+Na]+ 227.115488 153.4
[M-H]- 203.118994 151.0
[M+NH4]+ 222.160093 165.1
[M+K]+ 243.089428 150.0
[M+H-H2O]+ 187.123530 138.7
[M+HCOO]- 249.124471 168.4
[M+CH3COO]- 263.140121 188.0
[M+Na-2H]- 225.100936 147.8
[M]+ 204.12572142 142.9
[M]- 204.12681858 142.9
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