CID 16075069

Chembl426503

Structural Information

Molecular Formula
C11H10Cl2N2O3S
SMILES
C1C[C@H](N(C1)S(=O)(=O)C2=C(C(=CC(=C2)Cl)Cl)O)C#N
InChI
InChI=1S/C11H10Cl2N2O3S/c12-7-4-9(13)11(16)10(5-7)19(17,18)15-3-1-2-8(15)6-14/h4-5,8,16H,1-3H2/t8-/m0/s1
InChIKey
DNBIVRQVFLPTKE-QMMMGPOBSA-N
Compound name
(2S)-1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpyrrolidine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

319.9789 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.98618 175.1
[M+Na]+ 342.96812 187.9
[M-H]- 318.97162 179.4
[M+NH4]+ 338.01272 190.0
[M+K]+ 358.94206 181.0
[M+H-H2O]+ 302.97616 164.3
[M+HCOO]- 364.97710 178.2
[M+CH3COO]- 378.99275 207.1
[M+Na-2H]- 340.95357 173.7
[M]+ 319.97835 173.4
[M]- 319.97945 173.4
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