CID 61235116

1303988-99-9

Structural Information

Molecular Formula
C13H14F3NO4
SMILES
CC(C)(C)OC(=O)NC1=CC(=CC(=C1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C13H14F3NO4/c1-12(2,3)21-11(20)17-9-5-7(10(18)19)4-8(6-9)13(14,15)16/h4-6H,1-3H3,(H,17,20)(H,18,19)
InChIKey
PJFDKZNFWKMZCN-UHFFFAOYSA-N
Compound name
3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

305.0875 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.09478 163.4
[M+Na]+ 328.07672 170.7
[M-H]- 304.08022 162.2
[M+NH4]+ 323.12132 177.7
[M+K]+ 344.05066 168.8
[M+H-H2O]+ 288.08476 155.4
[M+HCOO]- 350.08570 179.1
[M+CH3COO]- 364.10135 202.7
[M+Na-2H]- 326.06217 165.8
[M]+ 305.08695 161.0
[M]- 305.08805 161.0
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