CID 10903323

2-{[(tert-butoxy)carbonyl]amino}-3-(trifluoromethoxy)benzoic acid

Structural Information

Molecular Formula
C13H14F3NO5
SMILES
CC(C)(C)OC(=O)NC1=C(C=CC=C1OC(F)(F)F)C(=O)O
InChI
InChI=1S/C13H14F3NO5/c1-12(2,3)22-11(20)17-9-7(10(18)19)5-4-6-8(9)21-13(14,15)16/h4-6H,1-3H3,(H,17,20)(H,18,19)
InChIKey
DYINHAOLKZFJQC-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

321.0824 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.08968 166.1
[M+Na]+ 344.07162 173.1
[M-H]- 320.07512 164.8
[M+NH4]+ 339.11622 179.5
[M+K]+ 360.04556 171.9
[M+H-H2O]+ 304.07966 157.8
[M+HCOO]- 366.08060 182.0
[M+CH3COO]- 380.09625 204.9
[M+Na-2H]- 342.05707 168.7
[M]+ 321.08185 165.1
[M]- 321.08295 165.1
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

patents stripe