CID 15033887

Boc-2-amino-5-fluorobenzoic acid

Structural Information

Molecular Formula
C12H14FNO4
SMILES
CC(C)(C)OC(=O)NC1=C(C=C(C=C1)F)C(=O)O
InChI
InChI=1S/C12H14FNO4/c1-12(2,3)18-11(17)14-9-5-4-7(13)6-8(9)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16)
InChIKey
TYEXUYVMBYLQFC-UHFFFAOYSA-N
Compound name
5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

255.09068 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.09796 154.2
[M+Na]+ 278.07990 161.4
[M-H]- 254.08340 155.7
[M+NH4]+ 273.12450 170.5
[M+K]+ 294.05384 160.0
[M+H-H2O]+ 238.08794 147.7
[M+HCOO]- 300.08888 174.0
[M+CH3COO]- 314.10453 194.4
[M+Na-2H]- 276.06535 157.2
[M]+ 255.09013 154.6
[M]- 255.09123 154.6
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