CID 19674

Ct 3570

Structural Information

Molecular Formula
C21H23NO3
SMILES
C1CCN(CC1)CC2COC3=C(O2)C=C(C=C3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C21H23NO3/c23-21(16-7-3-1-4-8-16)17-9-10-19-20(13-17)25-18(15-24-19)14-22-11-5-2-6-12-22/h1,3-4,7-10,13,18H,2,5-6,11-12,14-15H2
InChIKey
XPYBLWLHPWACFW-UHFFFAOYSA-N
Compound name
phenyl-[3-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.1678 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.17508 180.8
[M+Na]+ 360.15702 183.7
[M-H]- 336.16052 189.1
[M+NH4]+ 355.20162 189.8
[M+K]+ 376.13096 181.4
[M+H-H2O]+ 320.16506 169.8
[M+HCOO]- 382.16600 193.0
[M+CH3COO]- 396.18165 189.2
[M+Na-2H]- 358.14247 183.8
[M]+ 337.16725 176.2
[M]- 337.16835 176.2
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