CID 3067325

Brn 6021797

Structural Information

Molecular Formula
C27H26N4O3S
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC(=O)N4CCN(CC4)C5=CC=CC=C5
InChI
InChI=1S/C27H26N4O3S/c1-34-22-13-11-21(12-14-22)31-26(33)23-9-5-6-10-24(23)28-27(31)35-19-25(32)30-17-15-29(16-18-30)20-7-3-2-4-8-20/h2-14H,15-19H2,1H3
InChIKey
WOUQNIQPFBRTIB-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.17258 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.17986 214.5
[M+Na]+ 509.16180 231.4
[M+NH4]+ 504.20640 220.8
[M+K]+ 525.13574 220.2
[M-H]- 485.16530 221.4
[M+Na-2H]- 507.14725 224.5
[M]+ 486.17203 219.4
[M]- 486.17313 219.4
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.