CID 75480356

2-(4,4-difluoro-1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid

Structural Information

Molecular Formula
C11H7F2NO4
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=O)C2(F)F)CC(=O)O
InChI
InChI=1S/C11H7F2NO4/c12-11(13)7-4-2-1-3-6(7)9(17)14(10(11)18)5-8(15)16/h1-4H,5H2,(H,15,16)
InChIKey
YNOUAMNTRVEYJO-UHFFFAOYSA-N
Compound name
2-(4,4-difluoro-1,3-dioxoisoquinolin-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.03432 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.04160 148.0
[M+Na]+ 278.02354 158.6
[M-H]- 254.02704 147.9
[M+NH4]+ 273.06814 166.3
[M+K]+ 293.99748 155.2
[M+H-H2O]+ 238.03158 140.6
[M+HCOO]- 300.03252 164.3
[M+CH3COO]- 314.04817 192.1
[M+Na-2H]- 276.00899 152.3
[M]+ 255.03377 146.0
[M]- 255.03487 146.0
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.