CID 9589327

Brn 3639133

Structural Information

Molecular Formula
C28H21N7O3
SMILES
CC1=NC2=CC=CC=C2C(=O)N1/N=C(/C3=CC=CO3)\N=NC4=CC=C(C=C4)C(=O)N/N=C/C5=CC=CC=C5
InChI
InChI=1S/C28H21N7O3/c1-19-30-24-11-6-5-10-23(24)28(37)35(19)34-26(25-12-7-17-38-25)32-31-22-15-13-21(14-16-22)27(36)33-29-18-20-8-3-2-4-9-20/h2-18H,1H3,(H,33,36)/b29-18+,32-31?,34-26-
InChIKey
QFBQPZULADHTPA-DZDHHQMWSA-N
Compound name
N-[(E)-benzylideneamino]-4-[[(Z)-C-(furan-2-yl)-N-(2-methyl-4-oxoquinazolin-3-yl)carbonimidoyl]diazenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.1706 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.17788 220.7
[M+Na]+ 526.15982 227.0
[M-H]- 502.16332 237.8
[M+NH4]+ 521.20442 225.8
[M+K]+ 542.13376 223.0
[M+H-H2O]+ 486.16786 206.2
[M+HCOO]- 548.16880 250.6
[M+CH3COO]- 562.18445 229.8
[M+Na-2H]- 524.14527 227.8
[M]+ 503.17005 225.9
[M]- 503.17115 225.9
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.