CID 46854323

Ethylsulfinyl[?]one

Structural Information

Molecular Formula
C17H12N2O2S
SMILES
CCS(=O)C1=CC(=O)C2=NC3=CC=CC=C3C4=C2C1=NC=C4
InChI
InChI=1S/C17H12N2O2S/c1-2-22(21)14-9-13(20)16-15-11(7-8-18-17(14)15)10-5-3-4-6-12(10)19-16/h3-9H,2H2,1H3
InChIKey
PXNJVLYNRCRVCU-UHFFFAOYSA-N
Compound name
12-ethylsulfinyl-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,11,13,15-octaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.06195 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.06923 167.0
[M+Na]+ 331.05117 178.5
[M-H]- 307.05467 170.5
[M+NH4]+ 326.09577 183.2
[M+K]+ 347.02511 172.4
[M+H-H2O]+ 291.05921 158.6
[M+HCOO]- 353.06015 180.2
[M+CH3COO]- 367.07580 178.5
[M+Na-2H]- 329.03662 174.5
[M]+ 308.06140 173.4
[M]- 308.06250 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.