CID 66739840

4-chloro-6-(isopropylsulfonyl)quinoline

Structural Information

Molecular Formula
C12H12ClNO2S
SMILES
CC(C)S(=O)(=O)C1=CC2=C(C=CN=C2C=C1)Cl
InChI
InChI=1S/C12H12ClNO2S/c1-8(2)17(15,16)9-3-4-12-10(7-9)11(13)5-6-14-12/h3-8H,1-2H3
InChIKey
PYDUKQUSDCEIFR-UHFFFAOYSA-N
Compound name
4-chloro-6-propan-2-ylsulfonylquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

269.02774 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.035016 154.1
[M+Na]+ 292.016958 164.8
[M-H]- 268.020464 158.1
[M+NH4]+ 287.061563 172.1
[M+K]+ 307.990898 159.7
[M+H-H2O]+ 252.025000 148.9
[M+HCOO]- 314.025941 164.8
[M+CH3COO]- 328.041591 193.9
[M+Na-2H]- 290.002406 159.0
[M]+ 269.02719142 159.8
[M]- 269.02828858 159.8
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