CID 3087984

Brn 5130895

Structural Information

Molecular Formula
C17H17N3O2S
SMILES
CCOC1=CC=CC=C1C2=NN3C(=O)C4=C(CCCC4)N=C3S2
InChI
InChI=1S/C17H17N3O2S/c1-2-22-14-10-6-4-8-12(14)15-19-20-16(21)11-7-3-5-9-13(11)18-17(20)23-15/h4,6,8,10H,2-3,5,7,9H2,1H3
InChIKey
MQCUAQGNOCVEAN-UHFFFAOYSA-N
Compound name
2-(2-ethoxyphenyl)-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.10416 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.11144 174.1
[M+Na]+ 350.09338 185.4
[M-H]- 326.09688 179.4
[M+NH4]+ 345.13798 188.9
[M+K]+ 366.06732 179.3
[M+H-H2O]+ 310.10142 165.4
[M+HCOO]- 372.10236 188.2
[M+CH3COO]- 386.11801 185.3
[M+Na-2H]- 348.07883 177.1
[M]+ 327.10361 178.8
[M]- 327.10471 178.8
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

No patent data available for this compound.