CID 534278

9,10-difluoro-2,3-dihydro-3-methyl-7-oxo-7h-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid

Structural Information

Molecular Formula
C13H9F2NO4
SMILES
CC1COC2=C3N1C=C(C(=O)C3=CC(=C2F)F)C(=O)O
InChI
InChI=1S/C13H9F2NO4/c1-5-4-20-12-9(15)8(14)2-6-10(12)16(5)3-7(11(6)17)13(18)19/h2-3,5H,4H2,1H3,(H,18,19)
InChIKey
NVKWWNNJFKZNJO-UHFFFAOYSA-N
Compound name
6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

561
Patents

281.04996 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.05724 157.5
[M+Na]+ 304.03918 169.1
[M-H]- 280.04268 158.7
[M+NH4]+ 299.08378 173.1
[M+K]+ 320.01312 166.0
[M+H-H2O]+ 264.04722 148.9
[M+HCOO]- 326.04816 171.6
[M+CH3COO]- 340.06381 201.3
[M+Na-2H]- 302.02463 162.0
[M]+ 281.04941 158.6
[M]- 281.05051 158.6
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