CID 3564185

1038817-56-9

Structural Information

Molecular Formula
C13H15ClFNO4
SMILES
CC(C)(C)OC(=O)NC(C1=CC(=C(C=C1)F)Cl)C(=O)O
InChI
InChI=1S/C13H15ClFNO4/c1-13(2,3)20-12(19)16-10(11(17)18)7-4-5-9(15)8(14)6-7/h4-6,10H,1-3H3,(H,16,19)(H,17,18)
InChIKey
FGKFRJIBXJOTLF-UHFFFAOYSA-N
Compound name
2-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

303.06735 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.07463 163.2
[M+Na]+ 326.05657 170.5
[M-H]- 302.06007 164.6
[M+NH4]+ 321.10117 178.4
[M+K]+ 342.03051 167.5
[M+H-H2O]+ 286.06461 157.7
[M+HCOO]- 348.06555 177.3
[M+CH3COO]- 362.08120 202.1
[M+Na-2H]- 324.04202 164.2
[M]+ 303.06680 165.6
[M]- 303.06790 165.6
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