CID 63907

Brn 6018676

Structural Information

Molecular Formula
C27H26N4O2S
SMILES
CC1=CC(=CC=C1)N2CCN(CC2)C(=O)CSC3=NC4=CC=CC=C4C(=O)N3C5=CC=CC=C5
InChI
InChI=1S/C27H26N4O2S/c1-20-8-7-11-22(18-20)29-14-16-30(17-15-29)25(32)19-34-27-28-24-13-6-5-12-23(24)26(33)31(27)21-9-3-2-4-10-21/h2-13,18H,14-17,19H2,1H3
InChIKey
HVAPQKBKXXCOKB-UHFFFAOYSA-N
Compound name
2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.17764 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.18492 215.1
[M+Na]+ 493.16686 221.5
[M-H]- 469.17036 221.9
[M+NH4]+ 488.21146 218.0
[M+K]+ 509.14080 212.3
[M+H-H2O]+ 453.17490 201.3
[M+HCOO]- 515.17584 222.3
[M+CH3COO]- 529.19149 220.7
[M+Na-2H]- 491.15231 214.6
[M]+ 470.17709 213.9
[M]- 470.17819 213.9
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.