CID 5178685

6-iodo-3-(4-methylbenzyl)-4(3h)-quinazolinone

Structural Information

Molecular Formula
C16H13IN2O
SMILES
CC1=CC=C(C=C1)CN2C=NC3=C(C2=O)C=C(C=C3)I
InChI
InChI=1S/C16H13IN2O/c1-11-2-4-12(5-3-11)9-19-10-18-15-7-6-13(17)8-14(15)16(19)20/h2-8,10H,9H2,1H3
InChIKey
PWTTYMKLGUNXTR-UHFFFAOYSA-N
Compound name
6-iodo-3-[(4-methylphenyl)methyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

376.00726 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.01454 162.7
[M+Na]+ 398.99648 166.1
[M-H]- 374.99998 160.6
[M+NH4]+ 394.04108 172.9
[M+K]+ 414.97042 166.3
[M+H-H2O]+ 359.00452 149.8
[M+HCOO]- 421.00546 178.5
[M+CH3COO]- 435.02111 170.7
[M+Na-2H]- 396.98193 158.2
[M]+ 376.00671 161.6
[M]- 376.00781 161.6
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

patents stripe