CID 217938

39890-35-2

Structural Information

Molecular Formula
C21H24ClNO3
SMILES
CCN(CC)CC1COC2(O1)C3=CC=CC=C3COC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C21H24ClNO3/c1-3-23(4-2)12-17-14-25-21(26-17)18-8-6-5-7-15(18)13-24-20-10-9-16(22)11-19(20)21/h5-11,17H,3-4,12-14H2,1-2H3
InChIKey
NWPIJWGAAUVRQW-UHFFFAOYSA-N
Compound name
N-[(2'-chlorospiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-yl)methyl]-N-ethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.14447 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.15175 188.7
[M+Na]+ 396.13369 196.4
[M-H]- 372.13719 199.6
[M+NH4]+ 391.17829 203.6
[M+K]+ 412.10763 197.1
[M+H-H2O]+ 356.14173 182.7
[M+HCOO]- 418.14267 201.1
[M+CH3COO]- 432.15832 199.3
[M+Na-2H]- 394.11914 193.0
[M]+ 373.14392 191.6
[M]- 373.14502 191.6
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.