CID 3086955

112733-08-1

Structural Information

Molecular Formula
C17H11BrF2N2O4
SMILES
C1=CC2=C(C=C1F)N(C(=O)N(C2=O)CC3=C(C=C(C=C3)Br)F)CC(=O)O
InChI
InChI=1S/C17H11BrF2N2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)
InChIKey
XLOHSVVOWVIPFC-UHFFFAOYSA-N
Compound name
2-[3-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

17
Patents

423.98703 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.99431 184.8
[M+Na]+ 446.97625 198.9
[M-H]- 422.97975 189.6
[M+NH4]+ 442.02085 196.8
[M+K]+ 462.95019 185.5
[M+H-H2O]+ 406.98429 180.4
[M+HCOO]- 468.98523 199.2
[M+CH3COO]- 483.00088 220.5
[M+Na-2H]- 444.96170 187.3
[M]+ 423.98648 204.6
[M]- 423.98758 204.6
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