CID 165881214

2-[(tert-butoxy)carbonyl]-7-fluoro-2,3-dihydro-1h-isoindole-4-carboxylic acid

Structural Information

Molecular Formula
C14H16FNO4
SMILES
CC(C)(C)OC(=O)N1CC2=C(C=CC(=C2C1)F)C(=O)O
InChI
InChI=1S/C14H16FNO4/c1-14(2,3)20-13(19)16-6-9-8(12(17)18)4-5-11(15)10(9)7-16/h4-5H,6-7H2,1-3H3,(H,17,18)
InChIKey
GYXQLURZHFAYOW-UHFFFAOYSA-N
Compound name
7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.10632 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.11360 162.3
[M+Na]+ 304.09554 170.5
[M-H]- 280.09904 163.4
[M+NH4]+ 299.14014 179.6
[M+K]+ 320.06948 168.3
[M+H-H2O]+ 264.10358 156.2
[M+HCOO]- 326.10452 178.2
[M+CH3COO]- 340.12017 197.1
[M+Na-2H]- 302.08099 163.5
[M]+ 281.10577 163.3
[M]- 281.10687 163.3
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.