CID 6478720

2-[4-[(e)-3-[4-oxo-3-(p-tolyl)quinazolin-2-yl]prop-2-enoyl]anilino]acetic acid

Structural Information

Molecular Formula
C26H21N3O4
SMILES
CC1=CC=C(C=C1)N2C(=NC3=CC=CC=C3C2=O)/C=C/C(=O)C4=CC=C(C=C4)NCC(=O)O
InChI
InChI=1S/C26H21N3O4/c1-17-6-12-20(13-7-17)29-24(28-22-5-3-2-4-21(22)26(29)33)15-14-23(30)18-8-10-19(11-9-18)27-16-25(31)32/h2-15,27H,16H2,1H3,(H,31,32)/b15-14+
InChIKey
JLNLNLSBBHECMS-CCEZHUSRSA-N
Compound name
2-[4-[(E)-3-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]prop-2-enoyl]anilino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

439.1532 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.16048 206.7
[M+Na]+ 462.14242 213.2
[M-H]- 438.14592 213.2
[M+NH4]+ 457.18702 212.2
[M+K]+ 478.11636 206.1
[M+H-H2O]+ 422.15046 194.5
[M+HCOO]- 484.15140 223.6
[M+CH3COO]- 498.16705 232.4
[M+Na-2H]- 460.12787 208.5
[M]+ 439.15265 207.5
[M]- 439.15375 207.5
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.