CID 6626180

Chemdiv3_016591

Structural Information

Molecular Formula
C16H12N4O2S
SMILES
COC1=CC=C(C=C1)NC2=NN3C(=O)C4=CC=CC=C4N=C3S2
InChI
InChI=1S/C16H12N4O2S/c1-22-11-8-6-10(7-9-11)17-15-19-20-14(21)12-4-2-3-5-13(12)18-16(20)23-15/h2-9H,1H3,(H,17,19)
InChIKey
SMDUPHOLOSNTHZ-UHFFFAOYSA-N
Compound name
2-(4-methoxyanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.06808 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.07536 170.4
[M+Na]+ 347.05730 183.4
[M-H]- 323.06080 176.7
[M+NH4]+ 342.10190 185.2
[M+K]+ 363.03124 176.9
[M+H-H2O]+ 307.06534 161.9
[M+HCOO]- 369.06628 188.7
[M+CH3COO]- 383.08193 182.6
[M+Na-2H]- 345.04275 177.0
[M]+ 324.06753 177.1
[M]- 324.06863 177.1
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.