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]+ 296.129256 161.3
[M+Na]+ 318.111198 169.6
[M-H]- 294.114704 166.6
[M+NH4]+ 313.155803 173.2
[M+K]+ 334.085138 167.0
[M+H-H2O]+ 278.119240 155.6
[M+HCOO]- 340.120181 180.3
[M+CH3COO]- 354.135831 203.9
[M+Na-2H]- 316.096646 165.1
[M]+ 295.12143142 164.7
[M]- 295.12252858 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.