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 212.1
[M+Na]+ 491.16244 222.6
[M-H]- 467.16594 221.8
[M+NH4]+ 486.20704 217.7
[M+K]+ 507.13638 212.4
[M+H-H2O]+ 451.17048 200.1
[M+HCOO]- 513.17142 228.9
[M+CH3COO]- 527.18707 220.4
[M+Na-2H]- 489.14789 214.9
[M]+ 468.17267 216.8
[M]- 468.17377 216.8
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.