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

No literature data available for this compound.

Patent stripe

patents stripe