CID 63615

Brn 6023694

Structural Information

Molecular Formula
C27H25FN4O2S
SMILES
CC1=CC=C(C=C1)N2CCN(CC2)C(=O)CSC3=NC4=CC=CC=C4C(=O)N3C5=CC(=CC=C5)F
InChI
InChI=1S/C27H25FN4O2S/c1-19-9-11-21(12-10-19)30-13-15-31(16-14-30)25(33)18-35-27-29-24-8-3-2-7-23(24)26(34)32(27)22-6-4-5-20(28)17-22/h2-12,17H,13-16,18H2,1H3
InChIKey
PXGQMILONYMCSX-UHFFFAOYSA-N
Compound name
3-(3-fluorophenyl)-2-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.1682 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.17548 216.7
[M+Na]+ 511.15742 233.1
[M+NH4]+ 506.20202 222.7
[M+K]+ 527.13136 221.8
[M-H]- 487.16092 222.5
[M+Na-2H]- 509.14287 225.7
[M]+ 488.16765 221.2
[M]- 488.16875 221.2
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.