CID 1890169

477318-92-6

Structural Information

Molecular Formula
C27H22N2O2S
SMILES
CCOC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C27H22N2O2S/c1-2-31-22-16-14-21(15-17-22)29-26(30)24-12-5-6-13-25(24)28-27(29)32-18-20-10-7-9-19-8-3-4-11-23(19)20/h3-17H,2,18H2,1H3
InChIKey
VTTISFFCPXTIQN-UHFFFAOYSA-N
Compound name
3-(4-ethoxyphenyl)-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.1402 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.14748 207.3
[M+Na]+ 461.12942 217.7
[M-H]- 437.13292 216.0
[M+NH4]+ 456.17402 216.1
[M+K]+ 477.10336 208.6
[M+H-H2O]+ 421.13746 195.1
[M+HCOO]- 483.13840 221.9
[M+CH3COO]- 497.15405 216.1
[M+Na-2H]- 459.11487 211.9
[M]+ 438.13965 213.3
[M]- 438.14075 213.3
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.