CID 3087983

Brn 5093560

Structural Information

Molecular Formula
C15H13N3OS
SMILES
C1CCC2=C(C1)C(=O)N3C(=N2)SC(=N3)C4=CC=CC=C4
InChI
InChI=1S/C15H13N3OS/c19-14-11-8-4-5-9-12(11)16-15-18(14)17-13(20-15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKey
HMHPEHYNABVEGI-UHFFFAOYSA-N
Compound name
2-phenyl-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

283.07794 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.08522 161.3
[M+Na]+ 306.06716 173.1
[M-H]- 282.07066 166.7
[M+NH4]+ 301.11176 177.9
[M+K]+ 322.04110 166.8
[M+H-H2O]+ 266.07520 153.0
[M+HCOO]- 328.07614 176.1
[M+CH3COO]- 342.09179 173.4
[M+Na-2H]- 304.05261 165.9
[M]+ 283.07739 163.7
[M]- 283.07849 163.7
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.