CID 6428309

Sertraline, acetyl

Structural Information

Molecular Formula
C19H19Cl2NO
SMILES
CC(=O)N(C)[C@@H]1CC[C@@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C19H19Cl2NO/c1-12(23)22(2)19-10-8-14(15-5-3-4-6-16(15)19)13-7-9-17(20)18(21)11-13/h3-7,9,11,14,19H,8,10H2,1-2H3/t14-,19-/m1/s1
InChIKey
VVNSLNBJUXUABM-AUUYWEPGSA-N
Compound name
N-[(1R,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

347.08438 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.09166 178.3
[M+Na]+ 370.07360 194.4
[M+NH4]+ 365.11820 188.4
[M+K]+ 386.04754 184.6
[M-H]- 346.07710 184.7
[M+Na-2H]- 368.05905 186.5
[M]+ 347.08383 183.3
[M]- 347.08493 183.3
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