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
8
Annotation Hits

5281
References

79208
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 169.0
[M+Na]+ 328.06302 177.8
[M-H]- 304.06652 175.3
[M+NH4]+ 323.10762 186.3
[M+K]+ 344.03696 169.9
[M+H-H2O]+ 288.07106 162.6
[M+HCOO]- 350.07200 180.5
[M+CH3COO]- 364.08765 180.0
[M+Na-2H]- 326.04847 172.5
[M]+ 305.07325 169.5
[M]- 305.07435 169.5
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.