CID 1273452

477333-02-1

Structural Information

Molecular Formula
C25H21N3O4S
SMILES
CC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC(=O)NC4=CC=C(C=C4)C(=O)OC
InChI
InChI=1S/C25H21N3O4S/c1-16-7-13-19(14-8-16)28-23(30)20-5-3-4-6-21(20)27-25(28)33-15-22(29)26-18-11-9-17(10-12-18)24(31)32-2/h3-14H,15H2,1-2H3,(H,26,29)
InChIKey
URUFWVAAXYOFNR-UHFFFAOYSA-N
Compound name
methyl 4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.12527 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.13255 209.6
[M+Na]+ 482.11449 216.9
[M-H]- 458.11799 217.4
[M+NH4]+ 477.15909 215.9
[M+K]+ 498.08843 210.4
[M+H-H2O]+ 442.12253 198.1
[M+HCOO]- 504.12347 223.5
[M+CH3COO]- 518.13912 217.4
[M+Na-2H]- 480.09994 210.8
[M]+ 459.12472 214.7
[M]- 459.12582 214.7
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.