CID 48718

66968-18-1

Structural Information

Molecular Formula
C21H28N2O
SMILES
CCCC1(CN(C1)CCC2=CC=C(C=C2)N)C3=CC(=CC=C3)OC
InChI
InChI=1S/C21H28N2O/c1-3-12-21(18-5-4-6-20(14-18)24-2)15-23(16-21)13-11-17-7-9-19(22)10-8-17/h4-10,14H,3,11-13,15-16,22H2,1-2H3
InChIKey
JKCBCFOGBHTOCJ-UHFFFAOYSA-N
Compound name
4-[2-[3-(3-methoxyphenyl)-3-propylazetidin-1-yl]ethyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.22015 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.22743 181.9
[M+Na]+ 347.20937 186.7
[M-H]- 323.21287 188.9
[M+NH4]+ 342.25397 189.7
[M+K]+ 363.18331 184.7
[M+H-H2O]+ 307.21741 167.1
[M+HCOO]- 369.21835 201.2
[M+CH3COO]- 383.23400 215.4
[M+Na-2H]- 345.19482 183.7
[M]+ 324.21960 190.6
[M]- 324.22070 190.6
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

No patent data available for this compound.