CID 3984115

136581-57-2

Structural Information

Molecular Formula
C15H19F2NO5
SMILES
CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)OC(F)F)C(=O)O
InChI
InChI=1S/C15H19F2NO5/c1-15(2,3)23-14(21)18-11(12(19)20)8-9-4-6-10(7-5-9)22-13(16)17/h4-7,11,13H,8H2,1-3H3,(H,18,21)(H,19,20)
InChIKey
LRWYKHKOPAUCRX-UHFFFAOYSA-N
Compound name
3-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.12314 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.13042 173.4
[M+Na]+ 354.11236 177.6
[M-H]- 330.11586 172.5
[M+NH4]+ 349.15696 185.9
[M+K]+ 370.08630 176.9
[M+H-H2O]+ 314.12040 165.0
[M+HCOO]- 376.12134 189.3
[M+CH3COO]- 390.13699 208.9
[M+Na-2H]- 352.09781 172.7
[M]+ 331.12259 173.4
[M]- 331.12369 173.4
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.