CID 13408707

Rac-cis-3-dechloro sertraline hydrochloride

Structural Information

Molecular Formula
C17H18ClN
SMILES
CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H18ClN/c1-19-17-11-10-14(12-6-8-13(18)9-7-12)15-4-2-3-5-16(15)17/h2-9,14,17,19H,10-11H2,1H3/t14-,17-/m0/s1
InChIKey
LLMOMOOMHWFGRN-YOEHRIQHSA-N
Compound name
(1S,4S)-4-(4-chlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

52
Patents

271.11276 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.12004 161.8
[M+Na]+ 294.10198 169.3
[M-H]- 270.10548 168.7
[M+NH4]+ 289.14658 179.8
[M+K]+ 310.07592 162.5
[M+H-H2O]+ 254.11002 154.7
[M+HCOO]- 316.11096 178.5
[M+CH3COO]- 330.12661 173.4
[M+Na-2H]- 292.08743 167.0
[M]+ 271.11221 160.5
[M]- 271.11331 160.5
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