CID 41828

Lr-529

Structural Information

Molecular Formula
C16H24ClNO3
SMILES
CCN(CC)CCOCCC1(OC2=C(O1)C=C(C=C2)Cl)C
InChI
InChI=1S/C16H24ClNO3/c1-4-18(5-2)9-11-19-10-8-16(3)20-14-7-6-13(17)12-15(14)21-16/h6-7,12H,4-5,8-11H2,1-3H3
InChIKey
ZMBBYYGTHPAZOF-UHFFFAOYSA-N
Compound name
2-[2-(5-chloro-2-methyl-1,3-benzodioxol-2-yl)ethoxy]-N,N-diethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

313.14447 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.15175 175.2
[M+Na]+ 336.13369 182.8
[M-H]- 312.13719 181.7
[M+NH4]+ 331.17829 193.6
[M+K]+ 352.10763 181.6
[M+H-H2O]+ 296.14173 169.9
[M+HCOO]- 358.14267 192.2
[M+CH3COO]- 372.15832 210.0
[M+Na-2H]- 334.11914 179.9
[M]+ 313.14392 184.7
[M]- 313.14502 184.7
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