CID 6478723

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

Structural Information

Molecular Formula
C26H20N4O5
SMILES
CC1=CC=C(C=C1)N2C(=NC3=CC=CC=C3C2=O)/C=C/C(=O)C4=CC=C(C=C4)N(CC(=O)O)N=O
InChI
InChI=1S/C26H20N4O5/c1-17-6-10-20(11-7-17)30-24(27-22-5-3-2-4-21(22)26(30)34)15-14-23(31)18-8-12-19(13-9-18)29(28-35)16-25(32)33/h2-15H,16H2,1H3,(H,32,33)/b15-14+
InChIKey
BOPIQTULJHKNBT-CCEZHUSRSA-N
Compound name
2-[4-[(E)-3-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]prop-2-enoyl]-N-nitrosoanilino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

468.14337 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.15065 210.8
[M+Na]+ 491.13259 216.8
[M-H]- 467.13609 220.0
[M+NH4]+ 486.17719 215.8
[M+K]+ 507.10653 212.3
[M+H-H2O]+ 451.14063 197.7
[M+HCOO]- 513.14157 231.0
[M+CH3COO]- 527.15722 244.4
[M+Na-2H]- 489.11804 213.4
[M]+ 468.14282 214.6
[M]- 468.14392 214.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.