CID 135568396

Brn 0720991

Structural Information

Molecular Formula
C25H19ClN2O4
SMILES
CCOC(=O)C1=CC=C(C=C1)N2C(=NC3=C(C2=O)C=CC(=C3)Cl)/C=C/C4=CC=C(C=C4)O
InChI
InChI=1S/C25H19ClN2O4/c1-2-32-25(31)17-6-9-19(10-7-17)28-23(14-5-16-3-11-20(29)12-4-16)27-22-15-18(26)8-13-21(22)24(28)30/h3-15,29H,2H2,1H3/b14-5+
InChIKey
YXSYACJKISQQPA-LHHJGKSTSA-N
Compound name
ethyl 4-[7-chloro-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.10333 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.11061 206.7
[M+Na]+ 469.09255 216.5
[M-H]- 445.09605 213.6
[M+NH4]+ 464.13715 213.9
[M+K]+ 485.06649 208.2
[M+H-H2O]+ 429.10059 195.2
[M+HCOO]- 491.10153 219.3
[M+CH3COO]- 505.11718 215.1
[M+Na-2H]- 467.07800 208.0
[M]+ 446.10278 211.9
[M]- 446.10388 211.9
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.