CID 1272985

477318-84-6

Structural Information

Molecular Formula
C27H27N3O3S
SMILES
CCC1=CC=CC(=C1NC(=O)CSC2=NC3=CC=CC=C3C(=O)N2C4=CC=C(C=C4)OCC)C
InChI
InChI=1S/C27H27N3O3S/c1-4-19-10-8-9-18(3)25(19)29-24(31)17-34-27-28-23-12-7-6-11-22(23)26(32)30(27)20-13-15-21(16-14-20)33-5-2/h6-16H,4-5,17H2,1-3H3,(H,29,31)
InChIKey
AYIMQZNAIAXCQP-UHFFFAOYSA-N
Compound name
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.1773 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.18458 216.5
[M+Na]+ 496.16652 224.1
[M-H]- 472.17002 224.2
[M+NH4]+ 491.21112 222.8
[M+K]+ 512.14046 216.4
[M+H-H2O]+ 456.17456 204.6
[M+HCOO]- 518.17550 230.4
[M+CH3COO]- 532.19115 224.0
[M+Na-2H]- 494.15197 216.7
[M]+ 473.17675 222.6
[M]- 473.17785 222.6
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.