CID 6435984

114496-24-1

Structural Information

Molecular Formula
C21H17IN4O3
SMILES
CC1=NC2=C(C=C(C=C2)I)C(=O)N1N3C(=N/C(=C\C4=CC=C(C=C4)OC)/C3=O)C
InChI
InChI=1S/C21H17IN4O3/c1-12-23-18-9-6-15(22)11-17(18)20(27)25(12)26-13(2)24-19(21(26)28)10-14-4-7-16(29-3)8-5-14/h4-11H,1-3H3/b19-10-
InChIKey
SFPVAINEBMVBNA-GRSHGNNSSA-N
Compound name
6-iodo-3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]-2-methylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.03455 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.04183 193.0
[M+Na]+ 523.02377 197.9
[M-H]- 499.02727 192.4
[M+NH4]+ 518.06837 197.6
[M+K]+ 538.99771 196.6
[M+H-H2O]+ 483.03181 178.4
[M+HCOO]- 545.03275 205.7
[M+CH3COO]- 559.04840 199.0
[M+Na-2H]- 521.00922 182.2
[M]+ 500.03400 194.1
[M]- 500.03510 194.1
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.