CID 68617

Sertraline

Structural Information

Molecular Formula
C17H17Cl2N
SMILES
CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1
InChIKey
VGKDLMBJGBXTGI-SJCJKPOMSA-N
Compound name
(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

5249
References

70799
Patents

305.0738 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.08108 168.1
[M+Na]+ 328.06302 185.2
[M+NH4]+ 323.10762 179.3
[M+K]+ 344.03696 174.1
[M-H]- 304.06652 175.2
[M+Na-2H]- 326.04847 177.4
[M]+ 305.07325 173.5
[M]- 305.07435 173.5
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