CID 475850

Chembl138969

Structural Information

Molecular Formula
C17H14N2O2S
SMILES
CCC1(C(=O)C2=CC=CN2C3=C(O1)C=CC=N3)C4=CC=CS4
InChI
InChI=1S/C17H14N2O2S/c1-2-17(14-8-5-11-22-14)15(20)12-6-4-10-19(12)16-13(21-17)7-3-9-18-16/h3-11H,2H2,1H3
InChIKey
TXUABTMIUKWMLO-UHFFFAOYSA-N
Compound name
8-ethyl-8-thiophen-2-yl-9-oxa-2,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.0776 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.08488 172.6
[M+Na]+ 333.06682 183.9
[M-H]- 309.07032 181.9
[M+NH4]+ 328.11142 190.9
[M+K]+ 349.04076 182.4
[M+H-H2O]+ 293.07486 166.4
[M+HCOO]- 355.07580 189.2
[M+CH3COO]- 369.09145 184.9
[M+Na-2H]- 331.05227 174.9
[M]+ 310.07705 176.3
[M]- 310.07815 176.3
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.