CID 134417050

3-({[(tert-butoxy)carbonyl]amino}methyl)-4-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C14H16F3NO4
SMILES
CC(C)(C)OC(=O)NCC1=C(C=CC(=C1)C(=O)O)C(F)(F)F
InChI
InChI=1S/C14H16F3NO4/c1-13(2,3)22-12(21)18-7-9-6-8(11(19)20)4-5-10(9)14(15,16)17/h4-6H,7H2,1-3H3,(H,18,21)(H,19,20)
InChIKey
MCDBSOHVXIXQKA-UHFFFAOYSA-N
Compound name
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

319.10315 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.11043 168.1
[M+Na]+ 342.09237 175.0
[M-H]- 318.09587 166.7
[M+NH4]+ 337.13697 181.8
[M+K]+ 358.06631 172.9
[M+H-H2O]+ 302.10041 159.9
[M+HCOO]- 364.10135 183.5
[M+CH3COO]- 378.11700 205.7
[M+Na-2H]- 340.07782 170.0
[M]+ 319.10260 166.1
[M]- 319.10370 166.1
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