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

literature stripe

Patent stripe

patents stripe