CID 177799384

4-(2-{[(tert-butoxy)carbonyl]amino}-1-fluorocyclopropyl)benzoic acid

Structural Information

Molecular Formula
C15H18FNO4
SMILES
CC(C)(C)OC(=O)NC1CC1(C2=CC=C(C=C2)C(=O)O)F
InChI
InChI=1S/C15H18FNO4/c1-14(2,3)21-13(20)17-11-8-15(11,16)10-6-4-9(5-7-10)12(18)19/h4-7,11H,8H2,1-3H3,(H,17,20)(H,18,19)
InChIKey
MLOILYPYDUPXEB-UHFFFAOYSA-N
Compound name
4-[1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.12198 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.12926 161.3
[M+Na]+ 318.11120 169.6
[M-H]- 294.11470 166.6
[M+NH4]+ 313.15580 173.2
[M+K]+ 334.08514 167.0
[M+H-H2O]+ 278.11924 155.6
[M+HCOO]- 340.12018 180.3
[M+CH3COO]- 354.13583 203.9
[M+Na-2H]- 316.09665 165.1
[M]+ 295.12143 164.7
[M]- 295.12253 164.7
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.