CID 92131110

Schembl17241491

Structural Information

Molecular Formula
C19H17BrClFN2O3
SMILES
CC(C)(CN1C2=C(C=CC(=C2F)Cl)C(=O)N(C1=O)CC3=CC=C(C=C3)Br)O
InChI
InChI=1S/C19H17BrClFN2O3/c1-19(2,27)10-24-16-13(7-8-14(21)15(16)22)17(25)23(18(24)26)9-11-3-5-12(20)6-4-11/h3-8,27H,9-10H2,1-2H3
InChIKey
KCSPIVRSJASORW-UHFFFAOYSA-N
Compound name
3-[(4-bromophenyl)methyl]-7-chloro-8-fluoro-1-(2-hydroxy-2-methylpropyl)quinazoline-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

454.00952 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.01680 194.5
[M+Na]+ 476.99874 209.4
[M-H]- 453.00224 200.4
[M+NH4]+ 472.04334 206.9
[M+K]+ 492.97268 194.5
[M+H-H2O]+ 437.00678 191.9
[M+HCOO]- 499.00772 204.1
[M+CH3COO]- 513.02337 224.9
[M+Na-2H]- 474.98419 198.2
[M]+ 454.00897 217.5
[M]- 454.01007 217.5
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