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]+ 374.151746 188.7
[M+Na]+ 396.133688 196.4
[M-H]- 372.137194 199.6
[M+NH4]+ 391.178293 203.6
[M+K]+ 412.107628 197.1
[M+H-H2O]+ 356.141730 182.7
[M+HCOO]- 418.142671 201.1
[M+CH3COO]- 432.158321 199.3
[M+Na-2H]- 394.119136 193.0
[M]+ 373.14392142 191.6
[M]- 373.14501858 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.