CID 6478724

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

Structural Information

Molecular Formula
C25H17BrN4O5
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)/C=C/C(=O)C3=CC=C(C=C3)N(CC(=O)O)N=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C25H17BrN4O5/c26-17-7-11-19(12-8-17)30-23(27-21-4-2-1-3-20(21)25(30)34)14-13-22(31)16-5-9-18(10-6-16)29(28-35)15-24(32)33/h1-14H,15H2,(H,32,33)/b14-13+
InChIKey
FHBKIGKJHFXOOP-BUHFOSPRSA-N
Compound name
2-[4-[(E)-3-[3-(4-bromophenyl)-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

532.0382 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.04548 211.0
[M+Na]+ 555.02742 218.8
[M-H]- 531.03092 221.8
[M+NH4]+ 550.07202 217.4
[M+K]+ 571.00136 207.5
[M+H-H2O]+ 515.03546 204.7
[M+HCOO]- 577.03640 228.9
[M+CH3COO]- 591.05205 247.1
[M+Na-2H]- 553.01287 214.8
[M]+ 532.03765 232.3
[M]- 532.03875 232.3
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.