CID 131262305

Methyl 6-amino-2,2-difluoro-1,3-dioxaindane-4-carboxylate

Structural Information

Molecular Formula
C9H7F2NO4
SMILES
COC(=O)C1=C2C(=CC(=C1)N)OC(O2)(F)F
InChI
InChI=1S/C9H7F2NO4/c1-14-8(13)5-2-4(12)3-6-7(5)16-9(10,11)15-6/h2-3H,12H2,1H3
InChIKey
UTLCMUFITRJYBK-UHFFFAOYSA-N
Compound name
methyl 6-amino-2,2-difluoro-1,3-benzodioxole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.03432 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.04160 142.5
[M+Na]+ 254.02354 153.2
[M-H]- 230.02704 146.3
[M+NH4]+ 249.06814 162.5
[M+K]+ 269.99748 153.5
[M+H-H2O]+ 214.03158 136.5
[M+HCOO]- 276.03252 162.6
[M+CH3COO]- 290.04817 189.8
[M+Na-2H]- 252.00899 148.5
[M]+ 231.03377 143.7
[M]- 231.03487 143.7
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.