CID 63351

80930-91-2

Structural Information

Molecular Formula
C22H24IN3O
SMILES
CC1=CC=CC=C1N2C(=NC3=C(C2=O)C=C(C=C3)I)CN4CCCCCC4
InChI
InChI=1S/C22H24IN3O/c1-16-8-4-5-9-20(16)26-21(15-25-12-6-2-3-7-13-25)24-19-11-10-17(23)14-18(19)22(26)27/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3
InChIKey
CUSBTMBNTIPIBQ-UHFFFAOYSA-N
Compound name
2-(azepan-1-ylmethyl)-6-iodo-3-(2-methylphenyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

473.0964 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.10368 189.8
[M+Na]+ 496.08562 189.6
[M-H]- 472.08912 189.4
[M+NH4]+ 491.13022 194.1
[M+K]+ 512.05956 192.4
[M+H-H2O]+ 456.09366 175.1
[M+HCOO]- 518.09460 199.4
[M+CH3COO]- 532.11025 194.1
[M+Na-2H]- 494.07107 181.4
[M]+ 473.09585 182.3
[M]- 473.09695 182.3
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

patents stripe