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: 5272
References: 79145
Patents: 305.0738 Da
Monoisotopic Mass: 4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe