CID 3060077

77694-17-8

Structural Information

Molecular Formula
C13H17NO2
SMILES
CC1(CC(C(=O)O1)NCC2=CC=CC=C2)C
InChI
InChI=1S/C13H17NO2/c1-13(2)8-11(12(15)16-13)14-9-10-6-4-3-5-7-10/h3-7,11,14H,8-9H2,1-2H3
InChIKey
OTQSDHIAFZIEJV-UHFFFAOYSA-N
Compound name
3-(benzylamino)-5,5-dimethyloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.12593 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.13321 148.0
[M+Na]+ 242.11515 155.2
[M-H]- 218.11865 155.5
[M+NH4]+ 237.15975 168.7
[M+K]+ 258.08909 153.7
[M+H-H2O]+ 202.12319 142.2
[M+HCOO]- 264.12413 171.4
[M+CH3COO]- 278.13978 189.5
[M+Na-2H]- 240.10060 153.3
[M]+ 219.12538 147.9
[M]- 219.12648 147.9
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

No patent data available for this compound.