CID 211316

Brn 1432108

Structural Information

Molecular Formula
C16H23NO3
SMILES
CC(C)N(CC1COC2=CC=CC=C2C(=O)O1)C(C)C
InChI
InChI=1S/C16H23NO3/c1-11(2)17(12(3)4)9-13-10-19-15-8-6-5-7-14(15)16(18)20-13/h5-8,11-13H,9-10H2,1-4H3
InChIKey
AWCKUTVOPBJGLZ-UHFFFAOYSA-N
Compound name
3-[[di(propan-2-yl)amino]methyl]-2,3-dihydro-1,4-benzodioxepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.1678 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.17508 161.6
[M+Na]+ 300.15702 164.9
[M-H]- 276.16052 169.1
[M+NH4]+ 295.20162 175.5
[M+K]+ 316.13096 170.7
[M+H-H2O]+ 260.16506 155.7
[M+HCOO]- 322.16600 178.9
[M+CH3COO]- 336.18165 208.7
[M+Na-2H]- 298.14247 164.8
[M]+ 277.16725 161.6
[M]- 277.16835 161.6
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.