CID 391210

Ethylsulfanyl[?]one

Structural Information

Molecular Formula
C17H12N2OS
SMILES
CCSC1=CC(=O)C2=NC3=CC=CC=C3C4=C2C1=NC=C4
InChI
InChI=1S/C17H12N2OS/c1-2-21-14-9-13(20)16-15-11(7-8-18-17(14)15)10-5-3-4-6-12(10)19-16/h3-9H,2H2,1H3
InChIKey
HGZPBFITQPYTPF-UHFFFAOYSA-N
Compound name
12-ethylsulfanyl-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

1
References

0
Patents

292.06705 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.07433 163.9
[M+Na]+ 315.05627 175.9
[M-H]- 291.05977 167.4
[M+NH4]+ 310.10087 181.0
[M+K]+ 331.03021 169.1
[M+H-H2O]+ 275.06431 155.5
[M+HCOO]- 337.06525 177.9
[M+CH3COO]- 351.08090 175.8
[M+Na-2H]- 313.04172 172.3
[M]+ 292.06650 170.2
[M]- 292.06760 170.2
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

No patent data available for this compound.