CID 63633

84138-21-6

Structural Information

Molecular Formula
C24H21BrN4O5
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)CNCC(CO)(C3=CC=C(C=C3)[N+](=O)[O-])O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C24H21BrN4O5/c25-17-7-11-18(12-8-17)28-22(27-21-4-2-1-3-20(21)23(28)31)13-26-14-24(32,15-30)16-5-9-19(10-6-16)29(33)34/h1-12,26,30,32H,13-15H2
InChIKey
JQQNIHLLRBDHBI-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-2-[[[2,3-dihydroxy-2-(4-nitrophenyl)propyl]amino]methyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.0695 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.07678 212.7
[M+Na]+ 547.05872 218.4
[M-H]- 523.06222 220.0
[M+NH4]+ 542.10332 217.5
[M+K]+ 563.03266 201.7
[M+H-H2O]+ 507.06676 211.3
[M+HCOO]- 569.06770 226.8
[M+CH3COO]- 583.08335 231.4
[M+Na-2H]- 545.04417 221.4
[M]+ 524.06895 229.7
[M]- 524.07005 229.7
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.