CID 44129620

N-benzyl-4-[(2r)-pyrrolidin-2-ylmethoxy]aniline

Structural Information

Molecular Formula
C18H22N2O
SMILES
C1C[C@@H](NC1)COC2=CC=C(C=C2)NCC3=CC=CC=C3
InChI
InChI=1S/C18H22N2O/c1-2-5-15(6-3-1)13-20-16-8-10-18(11-9-16)21-14-17-7-4-12-19-17/h1-3,5-6,8-11,17,19-20H,4,7,12-14H2/t17-/m1/s1
InChIKey
HITMFLNAOQIZSN-QGZVFWFLSA-N
Compound name
N-benzyl-4-[[(2R)-pyrrolidin-2-yl]methoxy]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

282.17322 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.180496 165.6
[M+Na]+ 305.162438 169.1
[M-H]- 281.165944 171.6
[M+NH4]+ 300.207043 180.0
[M+K]+ 321.136378 163.6
[M+H-H2O]+ 265.170480 156.2
[M+HCOO]- 327.171421 186.4
[M+CH3COO]- 341.187071 175.5
[M+Na-2H]- 303.147886 168.8
[M]+ 282.17267142 161.1
[M]- 282.17376858 161.1
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