CID 3238944

Mls000095263

Structural Information

Molecular Formula
C16H12N4OS
SMILES
CC1=CC(=CC=C1)NC2=NN3C(=O)C4=CC=CC=C4N=C3S2
InChI
InChI=1S/C16H12N4OS/c1-10-5-4-6-11(9-10)17-15-19-20-14(21)12-7-2-3-8-13(12)18-16(20)22-15/h2-9H,1H3,(H,17,19)
InChIKey
LCVNTDGCWYGYIW-UHFFFAOYSA-N
Compound name
2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

308.07318 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.08046 167.5
[M+Na]+ 331.06240 180.8
[M-H]- 307.06590 173.8
[M+NH4]+ 326.10700 183.0
[M+K]+ 347.03634 173.6
[M+H-H2O]+ 291.07044 159.1
[M+HCOO]- 353.07138 185.6
[M+CH3COO]- 367.08703 179.9
[M+Na-2H]- 329.04785 173.8
[M]+ 308.07263 172.8
[M]- 308.07373 172.8
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.