CID 6478722

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

Structural Information

Molecular Formula
C25H18N4O5
SMILES
C1=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/C25H18N4O5/c30-22(17-10-12-18(13-11-17)28(27-34)16-24(31)32)14-15-23-26-21-9-5-4-8-20(21)25(33)29(23)19-6-2-1-3-7-19/h1-15H,16H2,(H,31,32)/b15-14+
InChIKey
CLMBUDNQOSKDGK-CCEZHUSRSA-N
Compound name
2-[N-nitroso-4-[(E)-3-(4-oxo-3-phenylquinazolin-2-yl)prop-2-enoyl]anilino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

454.12772 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.13500 205.6
[M+Na]+ 477.11694 211.2
[M-H]- 453.12044 214.6
[M+NH4]+ 472.16154 210.9
[M+K]+ 493.09088 206.8
[M+H-H2O]+ 437.12498 192.6
[M+HCOO]- 499.12592 226.3
[M+CH3COO]- 513.14157 240.2
[M+Na-2H]- 475.10239 209.5
[M]+ 454.12717 208.6
[M]- 454.12827 208.6
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.