CID 6435964

114496-31-0

Structural Information

Molecular Formula
C23H21IN4O4
SMILES
CCC1=NC2=C(C=C(C=C2)I)C(=O)N1N3C(=N/C(=C\C4=CC(=C(C=C4)OC)OC)/C3=O)C
InChI
InChI=1S/C23H21IN4O4/c1-5-21-26-17-8-7-15(24)12-16(17)22(29)28(21)27-13(2)25-18(23(27)30)10-14-6-9-19(31-3)20(11-14)32-4/h6-12H,5H2,1-4H3/b18-10-
InChIKey
ISUOUZIJAWOFAM-ZDLGFXPLSA-N
Compound name
3-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]-2-ethyl-6-iodoquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.0607 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.06798 205.9
[M+Na]+ 567.04992 210.3
[M-H]- 543.05342 205.3
[M+NH4]+ 562.09452 208.9
[M+K]+ 583.02386 209.4
[M+H-H2O]+ 527.05796 191.0
[M+HCOO]- 589.05890 217.9
[M+CH3COO]- 603.07455 238.1
[M+Na-2H]- 565.03537 193.5
[M]+ 544.06015 209.1
[M]- 544.06125 209.1
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.