CID 476608

1-ethylsulfonyl-2h-quinoline-2-carbonitrile

Structural Information

Molecular Formula
C12H12N2O2S
SMILES
CCS(=O)(=O)N1C(C=CC2=CC=CC=C21)C#N
InChI
InChI=1S/C12H12N2O2S/c1-2-17(15,16)14-11(9-13)8-7-10-5-3-4-6-12(10)14/h3-8,11H,2H2,1H3
InChIKey
JCDFQMNTFDZOHU-UHFFFAOYSA-N
Compound name
1-ethylsulfonyl-2H-quinoline-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

248.06195 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.06923 160.7
[M+Na]+ 271.05117 172.1
[M-H]- 247.05467 163.8
[M+NH4]+ 266.09577 176.7
[M+K]+ 287.02511 167.0
[M+H-H2O]+ 231.05921 148.0
[M+HCOO]- 293.06015 172.4
[M+CH3COO]- 307.07580 202.1
[M+Na-2H]- 269.03662 165.0
[M]+ 248.06140 158.1
[M]- 248.06250 158.1
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

No patent data available for this compound.