CID 199015

1-(1,4-benzodioxan-2-ylmethyl)pyrrolidine

Structural Information

Molecular Formula
C13H17NO2
SMILES
C1CCN(C1)CC2COC3=CC=CC=C3O2
InChI
InChI=1S/C13H17NO2/c1-2-6-13-12(5-1)15-10-11(16-13)9-14-7-3-4-8-14/h1-2,5-6,11H,3-4,7-10H2
InChIKey
DZRUWBABCQULJK-UHFFFAOYSA-N
Compound name
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

219.12593 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.133206 147.9
[M+Na]+ 242.115148 153.3
[M-H]- 218.118654 154.2
[M+NH4]+ 237.159753 164.6
[M+K]+ 258.089088 152.7
[M+H-H2O]+ 202.123190 140.5
[M+HCOO]- 264.124131 164.7
[M+CH3COO]- 278.139781 159.8
[M+Na-2H]- 240.100596 153.3
[M]+ 219.12538142 145.3
[M]- 219.12647858 145.3
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

patents stripe