CID 217936

39890-34-1

Structural Information

Molecular Formula
C19H20ClNO3
SMILES
CN(C)CC1COC2(O1)C3=CC=CC=C3COC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C19H20ClNO3/c1-21(2)10-15-12-23-19(24-15)16-6-4-3-5-13(16)11-22-18-8-7-14(20)9-17(18)19/h3-9,15H,10-12H2,1-2H3
InChIKey
KQDRLTRUEQZNNK-UHFFFAOYSA-N
Compound name
1-(2'-chlorospiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-yl)-N,N-dimethylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.11316 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.12044 179.5
[M+Na]+ 368.10238 188.0
[M-H]- 344.10588 190.7
[M+NH4]+ 363.14698 195.5
[M+K]+ 384.07632 189.2
[M+H-H2O]+ 328.11042 173.8
[M+HCOO]- 390.11136 192.6
[M+CH3COO]- 404.12701 191.0
[M+Na-2H]- 366.08783 184.9
[M]+ 345.11261 181.9
[M]- 345.11371 181.9
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.