CID 103677

6,11-dihydro-4'-(butylamino)methylspiro(dibenz(b,e)oxepin-11,2'-(1',3')-dioxolane) maleate

Structural Information

Molecular Formula
C21H25NO3
SMILES
CCCCNCC1COC2(O1)C3=CC=CC=C3COC4=CC=CC=C24
InChI
InChI=1S/C21H25NO3/c1-2-3-12-22-13-17-15-24-21(25-17)18-9-5-4-8-16(18)14-23-20-11-7-6-10-19(20)21/h4-11,17,22H,2-3,12-15H2,1H3
InChIKey
YQYZFAOLONCKSK-UHFFFAOYSA-N
Compound name
N-(spiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-ylmethyl)butan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.18344 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.19072 179.8
[M+Na]+ 362.17266 185.0
[M-H]- 338.17616 189.3
[M+NH4]+ 357.21726 194.1
[M+K]+ 378.14660 185.8
[M+H-H2O]+ 322.18070 173.7
[M+HCOO]- 384.18164 195.9
[M+CH3COO]- 398.19729 189.9
[M+Na-2H]- 360.15811 186.0
[M]+ 339.18289 179.1
[M]- 339.18399 179.1
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.