CID 167730713

3-{[(tert-butoxy)carbonyl]amino}-5-(difluoromethoxy)benzoicacid

Structural Information

Molecular Formula
C13H15F2NO5
SMILES
CC(C)(C)OC(=O)NC1=CC(=CC(=C1)C(=O)O)OC(F)F
InChI
InChI=1S/C13H15F2NO5/c1-13(2,3)21-12(19)16-8-4-7(10(17)18)5-9(6-8)20-11(14)15/h4-6,11H,1-3H3,(H,16,19)(H,17,18)
InChIKey
ZTBNRSYJHOKAGL-UHFFFAOYSA-N
Compound name
3-(difluoromethoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.09183 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.09911 163.8
[M+Na]+ 326.08105 170.1
[M-H]- 302.08455 163.7
[M+NH4]+ 321.12565 177.9
[M+K]+ 342.05499 169.3
[M+H-H2O]+ 286.08909 156.0
[M+HCOO]- 348.09003 181.4
[M+CH3COO]- 362.10568 203.3
[M+Na-2H]- 324.06650 164.7
[M]+ 303.09128 164.1
[M]- 303.09238 164.1
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.