CID 211473

Brn 1148051

Structural Information

Molecular Formula
C21H25NO3
SMILES
C1CN(CCOC1)CCOC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C21H25NO3/c23-21(25-17-14-22-12-7-15-24-16-13-22)20(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,20H,7,12-17H2
InChIKey
LXTYGFRBBFCHJX-UHFFFAOYSA-N
Compound name
2-(1,4-oxazepan-4-yl)ethyl 2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.18344 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.19072 180.1
[M+Na]+ 362.17266 180.4
[M-H]- 338.17616 187.8
[M+NH4]+ 357.21726 188.6
[M+K]+ 378.14660 182.5
[M+H-H2O]+ 322.18070 170.8
[M+HCOO]- 384.18164 195.2
[M+CH3COO]- 398.19729 209.1
[M+Na-2H]- 360.15811 181.8
[M]+ 339.18289 174.9
[M]- 339.18399 174.9
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.