CID 48387

1-methylhexahydro-2-azepinylmethyl diphenylacetate

Structural Information

Molecular Formula
C22H27NO2
SMILES
CN1CCCCCC1COC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C22H27NO2/c1-23-16-10-4-9-15-20(23)17-25-22(24)21(18-11-5-2-6-12-18)19-13-7-3-8-14-19/h2-3,5-8,11-14,20-21H,4,9-10,15-17H2,1H3
InChIKey
FYFTWKQHJBLPBQ-UHFFFAOYSA-N
Compound name
(1-methylazepan-2-yl)methyl 2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.2042 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.21148 181.5
[M+Na]+ 360.19342 182.2
[M-H]- 336.19692 188.8
[M+NH4]+ 355.23802 191.7
[M+K]+ 376.16736 182.7
[M+H-H2O]+ 320.20146 172.5
[M+HCOO]- 382.20240 197.0
[M+CH3COO]- 396.21805 210.9
[M+Na-2H]- 358.17887 181.4
[M]+ 337.20365 175.1
[M]- 337.20475 175.1
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.