CID 63909

Brn 6021251

Structural Information

Molecular Formula
C26H23FN4O2S
SMILES
C1CN(CCN1C2=CC=CC=C2)C(=O)CSC3=NC4=CC=CC=C4C(=O)N3C5=CC(=CC=C5)F
InChI
InChI=1S/C26H23FN4O2S/c27-19-7-6-10-21(17-19)31-25(33)22-11-4-5-12-23(22)28-26(31)34-18-24(32)30-15-13-29(14-16-30)20-8-2-1-3-9-20/h1-12,17H,13-16,18H2
InChIKey
AIEKQWJYNZQYSM-UHFFFAOYSA-N
Compound name
3-(3-fluorophenyl)-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

474.1526 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.15988 214.1
[M+Na]+ 497.14182 221.0
[M-H]- 473.14532 219.7
[M+NH4]+ 492.18642 216.8
[M+K]+ 513.11576 211.4
[M+H-H2O]+ 457.14986 199.5
[M+HCOO]- 519.15080 220.5
[M+CH3COO]- 533.16645 219.5
[M+Na-2H]- 495.12727 213.4
[M]+ 474.15205 211.8
[M]- 474.15315 211.8
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.