CID 3068054

82828-69-1

Structural Information

Molecular Formula
C21H14N4OS
SMILES
CC1=NC2=CC3=CC=CC=C3C=C2C(=O)N1C4=NN=C(S4)C5=CC=CC=C5
InChI
InChI=1S/C21H14N4OS/c1-13-22-18-12-16-10-6-5-9-15(16)11-17(18)20(26)25(13)21-24-23-19(27-21)14-7-3-2-4-8-14/h2-12H,1H3
InChIKey
NBULKFAMRFTOMS-UHFFFAOYSA-N
Compound name
2-methyl-3-(5-phenyl-1,3,4-thiadiazol-2-yl)benzo[g]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.08884 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.09612 188.1
[M+Na]+ 393.07806 202.1
[M-H]- 369.08156 196.1
[M+NH4]+ 388.12266 199.5
[M+K]+ 409.05200 193.1
[M+H-H2O]+ 353.08610 177.7
[M+HCOO]- 415.08704 203.3
[M+CH3COO]- 429.10269 199.0
[M+Na-2H]- 391.06351 192.1
[M]+ 370.08829 193.5
[M]- 370.08939 193.5
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.