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]+ 325.227426 181.9
[M+Na]+ 347.209368 186.7
[M-H]- 323.212874 188.9
[M+NH4]+ 342.253973 189.7
[M+K]+ 363.183308 184.7
[M+H-H2O]+ 307.217410 167.1
[M+HCOO]- 369.218351 201.2
[M+CH3COO]- 383.234001 215.4
[M+Na-2H]- 345.194816 183.7
[M]+ 324.21960142 190.6
[M]- 324.22069858 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.