CID 1272986

477318-87-9

Structural Information

Molecular Formula
C26H25N3O3S
SMILES
CCC1=CC=CC=C1NC(=O)CSC2=NC3=CC=CC=C3C(=O)N2C4=CC=C(C=C4)OCC
InChI
InChI=1S/C26H25N3O3S/c1-3-18-9-5-7-11-22(18)27-24(30)17-33-26-28-23-12-8-6-10-21(23)25(31)29(26)19-13-15-20(16-14-19)32-4-2/h5-16H,3-4,17H2,1-2H3,(H,27,30)
InChIKey
LQILZMVLBRRDJM-UHFFFAOYSA-N
Compound name
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.16165 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.16893 211.5
[M+Na]+ 482.15087 218.8
[M-H]- 458.15437 219.0
[M+NH4]+ 477.19547 218.1
[M+K]+ 498.12481 211.2
[M+H-H2O]+ 442.15891 199.7
[M+HCOO]- 504.15985 225.8
[M+CH3COO]- 518.17550 219.1
[M+Na-2H]- 480.13632 213.0
[M]+ 459.16110 216.9
[M]- 459.16220 216.9
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.