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]+ 346.120436 179.5
[M+Na]+ 368.102378 188.0
[M-H]- 344.105884 190.7
[M+NH4]+ 363.146983 195.5
[M+K]+ 384.076318 189.2
[M+H-H2O]+ 328.110420 173.8
[M+HCOO]- 390.111361 192.6
[M+CH3COO]- 404.127011 191.0
[M+Na-2H]- 366.087826 184.9
[M]+ 345.11261142 181.9
[M]- 345.11370858 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.