CID 63513

72893-50-6

Structural Information

Molecular Formula
C26H23N3OS
SMILES
CC(C)CC(C1=NC2=CC=CC=C2S1)N3C(=NC4=CC=CC=C4C3=O)C5=CC=CC=C5
InChI
InChI=1S/C26H23N3OS/c1-17(2)16-22(25-28-21-14-8-9-15-23(21)31-25)29-24(18-10-4-3-5-11-18)27-20-13-7-6-12-19(20)26(29)30/h3-15,17,22H,16H2,1-2H3
InChIKey
BUGWLENJTYSGRR-UHFFFAOYSA-N
Compound name
3-[1-(1,3-benzothiazol-2-yl)-3-methylbutyl]-2-phenylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.1562 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.16348 203.6
[M+Na]+ 448.14542 213.3
[M-H]- 424.14892 211.7
[M+NH4]+ 443.19002 213.5
[M+K]+ 464.11936 205.0
[M+H-H2O]+ 408.15346 193.0
[M+HCOO]- 470.15440 216.3
[M+CH3COO]- 484.17005 212.4
[M+Na-2H]- 446.13087 204.2
[M]+ 425.15565 208.5
[M]- 425.15675 208.5
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.