CID 114743

Desmethylsertraline

Structural Information

Molecular Formula
C16H15Cl2N
SMILES
C1C[C@@H](C2=CC=CC=C2[C@@H]1C3=CC(=C(C=C3)Cl)Cl)N
InChI
InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2/t11-,16-/m0/s1
InChIKey
SRPXSILJHWNFMK-ZBEGNZNMSA-N
Compound name
(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

93
References

2791
Patents

291.05817 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.06545 165.0
[M+Na]+ 314.04739 174.4
[M-H]- 290.05089 171.1
[M+NH4]+ 309.09199 182.7
[M+K]+ 330.02133 166.4
[M+H-H2O]+ 274.05543 159.1
[M+HCOO]- 336.05637 176.4
[M+CH3COO]- 350.07202 176.3
[M+Na-2H]- 312.03284 168.2
[M]+ 291.05762 164.3
[M]- 291.05872 164.3
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