CID 63855

Brn 1058331

Structural Information

Molecular Formula
C26H24N6OS
SMILES
CC1=CC=CC=C1NCC2=NC3=CC=CC=C3C(=O)N2C4=NN=C(S4)CNC5=CC=CC=C5C
InChI
InChI=1S/C26H24N6OS/c1-17-9-3-6-12-20(17)27-15-23-29-22-14-8-5-11-19(22)25(33)32(23)26-31-30-24(34-26)16-28-21-13-7-4-10-18(21)2/h3-14,27-28H,15-16H2,1-2H3
InChIKey
LDUOGKYOKCIPNO-UHFFFAOYSA-N
Compound name
2-[(2-methylanilino)methyl]-3-[5-[(2-methylanilino)methyl]-1,3,4-thiadiazol-2-yl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.17322 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.18050 211.8
[M+Na]+ 491.16244 229.8
[M+NH4]+ 486.20704 218.8
[M+K]+ 507.13638 219.5
[M-H]- 467.16594 220.6
[M+Na-2H]- 489.14789 223.8
[M]+ 468.17267 217.6
[M]- 468.17377 217.6
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.