CID 158797

Tecalcet

Structural Information

Molecular Formula
C18H22ClNO
SMILES
C[C@H](C1=CC(=CC=C1)OC)NCCCC2=CC=CC=C2Cl
InChI
InChI=1S/C18H22ClNO/c1-14(16-8-5-10-17(13-16)21-2)20-12-6-9-15-7-3-4-11-18(15)19/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3/t14-/m1/s1
InChIKey
ZVQUCWXZCKWZBP-CQSZACIVSA-N
Compound name
3-(2-chlorophenyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]propan-1-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

182
References

474
Patents

303.13898 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.14626 172.4
[M+Na]+ 326.12820 178.8
[M-H]- 302.13170 178.4
[M+NH4]+ 321.17280 188.0
[M+K]+ 342.10214 173.0
[M+H-H2O]+ 286.13624 164.9
[M+HCOO]- 348.13718 191.1
[M+CH3COO]- 362.15283 207.7
[M+Na-2H]- 324.11365 175.4
[M]+ 303.13843 176.0
[M]- 303.13953 176.0
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.