CID 121881

Sb 204070 hydrochloride

Structural Information

Molecular Formula
C19H27ClN2O4
SMILES
CCCCN1CCC(CC1)COC(=O)C2=CC(=C(C3=C2OCCO3)N)Cl
InChI
InChI=1S/C19H27ClN2O4/c1-2-3-6-22-7-4-13(5-8-22)12-26-19(23)14-11-15(20)16(21)18-17(14)24-9-10-25-18/h11,13H,2-10,12,21H2,1H3
InChIKey
AOOSJYIINXVNHV-UHFFFAOYSA-N
Compound name
(1-butylpiperidin-4-yl)methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

54
References

53
Patents

382.16592 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.17320 194.2
[M+Na]+ 405.15514 198.3
[M-H]- 381.15864 199.4
[M+NH4]+ 400.19974 203.0
[M+K]+ 421.12908 195.8
[M+H-H2O]+ 365.16318 185.3
[M+HCOO]- 427.16412 201.8
[M+CH3COO]- 441.17977 220.2
[M+Na-2H]- 403.14059 193.9
[M]+ 382.16537 194.8
[M]- 382.16647 194.8
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

patents stripe