CID 63865

Brn 1044866

Structural Information

Molecular Formula
C18H11ClIN3O2S
SMILES
C1=CC=C(C(=C1)OCC2=NC3=C(C=CC(=C3)I)C(=O)N2C4=NC=CS4)Cl
InChI
InChI=1S/C18H11ClIN3O2S/c19-13-3-1-2-4-15(13)25-10-16-22-14-9-11(20)5-6-12(14)17(24)23(16)18-21-7-8-26-18/h1-9H,10H2
InChIKey
JKGHPPIWUCBBKE-UHFFFAOYSA-N
Compound name
2-[(2-chlorophenoxy)methyl]-7-iodo-3-(1,3-thiazol-2-yl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.9305 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.93778 185.6
[M+Na]+ 517.91972 192.2
[M-H]- 493.92322 186.3
[M+NH4]+ 512.96432 193.2
[M+K]+ 533.89366 190.2
[M+H-H2O]+ 477.92776 173.0
[M+HCOO]- 539.92870 194.3
[M+CH3COO]- 553.94435 193.0
[M+Na-2H]- 515.90517 177.5
[M]+ 494.92995 191.2
[M]- 494.93105 191.2
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.