CID 11011024

5-(boc-amino)methyl-2-fluoro-benzoic acid

Structural Information

Molecular Formula
C13H16FNO4
SMILES
CC(C)(C)OC(=O)NCC1=CC(=C(C=C1)F)C(=O)O
InChI
InChI=1S/C13H16FNO4/c1-13(2,3)19-12(18)15-7-8-4-5-10(14)9(6-8)11(16)17/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKey
LLBQVGPXKBLVGL-UHFFFAOYSA-N
Compound name
2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

269.10632 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.11360 158.9
[M+Na]+ 292.09554 165.6
[M-H]- 268.09904 160.2
[M+NH4]+ 287.14014 174.7
[M+K]+ 308.06948 164.0
[M+H-H2O]+ 252.10358 152.2
[M+HCOO]- 314.10452 178.4
[M+CH3COO]- 328.12017 197.4
[M+Na-2H]- 290.08099 161.4
[M]+ 269.10577 159.6
[M]- 269.10687 159.6
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