CID 165897882

1-(4-{[(tert-butoxy)carbonyl]amino}phenyl)-5-(trifluoromethyl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C16H16F3N3O4
SMILES
CC(C)(C)OC(=O)NC1=CC=C(C=C1)N2C(=C(C=N2)C(=O)O)C(F)(F)F
InChI
InChI=1S/C16H16F3N3O4/c1-15(2,3)26-14(25)21-9-4-6-10(7-5-9)22-12(16(17,18)19)11(8-20-22)13(23)24/h4-8H,1-3H3,(H,21,25)(H,23,24)
InChIKey
ZPTUDOGJZHQVSX-UHFFFAOYSA-N
Compound name
1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.10928 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.11656 181.2
[M+Na]+ 394.09850 188.7
[M-H]- 370.10200 181.1
[M+NH4]+ 389.14310 191.7
[M+K]+ 410.07244 185.7
[M+H-H2O]+ 354.10654 171.2
[M+HCOO]- 416.10748 195.4
[M+CH3COO]- 430.12313 214.0
[M+Na-2H]- 392.08395 182.2
[M]+ 371.10873 179.7
[M]- 371.10983 179.7
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.