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
2
Annotation Hits

182
References

495
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

literature stripe

Patent stripe

patents stripe