CID 50986466

3-{[(tert-butoxy)carbonyl]amino}-4-fluorobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

255.09068 Da
Monoisotopic Mass

2.1
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

No literature data available for this compound.

Patent stripe

patents stripe