CID 135312072

Sertraline carbamaic acid

Structural Information

Molecular Formula
C18H17Cl2NO2
SMILES
CN([C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl)C(=O)O
InChI
InChI=1S/C18H17Cl2NO2/c1-21(18(22)23)17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(19)16(20)10-11/h2-6,8,10,12,17H,7,9H2,1H3,(H,22,23)/t12-,17-/m0/s1
InChIKey
NKGSDMBFFFMMMO-SJCJKPOMSA-N
Compound name
[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

349.06363 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.07091 177.0
[M+Na]+ 372.05285 184.9
[M-H]- 348.05635 183.6
[M+NH4]+ 367.09745 192.4
[M+K]+ 388.02679 178.8
[M+H-H2O]+ 332.06089 170.9
[M+HCOO]- 394.06183 187.1
[M+CH3COO]- 408.07748 214.1
[M+Na-2H]- 370.03830 178.2
[M]+ 349.06308 179.1
[M]- 349.06418 179.1
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