CID 2998792

851788-21-1

Structural Information

Molecular Formula
C13H17NO2
SMILES
C1CC(NC1)C2=CC3=C(C=C2)OCCCO3
InChI
InChI=1S/C13H17NO2/c1-3-11(14-6-1)10-4-5-12-13(9-10)16-8-2-7-15-12/h4-5,9,11,14H,1-3,6-8H2
InChIKey
SNPSPEIXROBWHN-UHFFFAOYSA-N
Compound name
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

219.12593 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.133206 145.9
[M+Na]+ 242.115148 149.6
[M-H]- 218.118654 152.1
[M+NH4]+ 237.159753 160.8
[M+K]+ 258.089088 151.2
[M+H-H2O]+ 202.123190 139.6
[M+HCOO]- 264.124131 160.8
[M+CH3COO]- 278.139781 156.7
[M+Na-2H]- 240.100596 150.6
[M]+ 219.12538142 138.7
[M]- 219.12647858 138.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.