CID 1887461

476486-14-3

Structural Information

Molecular Formula
C23H17ClFN3O2S
SMILES
CC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC(=O)NC4=CC(=C(C=C4)F)Cl
InChI
InChI=1S/C23H17ClFN3O2S/c1-14-6-9-16(10-7-14)28-22(30)17-4-2-3-5-20(17)27-23(28)31-13-21(29)26-15-8-11-19(25)18(24)12-15/h2-12H,13H2,1H3,(H,26,29)
InChIKey
VQPUTUYAVIDQKN-UHFFFAOYSA-N
Compound name
N-(3-chloro-4-fluorophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.0714 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.07868 203.9
[M+Na]+ 476.06062 214.5
[M-H]- 452.06412 210.9
[M+NH4]+ 471.10522 212.2
[M+K]+ 492.03456 205.2
[M+H-H2O]+ 436.06866 192.7
[M+HCOO]- 498.06960 213.5
[M+CH3COO]- 512.08525 212.5
[M+Na-2H]- 474.04607 205.0
[M]+ 453.07085 209.1
[M]- 453.07195 209.1
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.