CID 1756117

545359-89-5

Structural Information

Molecular Formula
C16H12F7N3O3
SMILES
CCOC(=O)C1=C(N(N=C1)C2=CC=CC=C2)NC(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C16H12F7N3O3/c1-2-29-12(27)10-8-24-26(9-6-4-3-5-7-9)11(10)25-13(28)14(17,18)15(19,20)16(21,22)23/h3-8H,2H2,1H3,(H,25,28)
InChIKey
NMUOCMHRTRQPTH-UHFFFAOYSA-N
Compound name
ethyl 5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylpyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

0
Patents

427.0767 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.08398 188.0
[M+Na]+ 450.06592 195.8
[M-H]- 426.06942 183.9
[M+NH4]+ 445.11052 196.2
[M+K]+ 466.03986 191.6
[M+H-H2O]+ 410.07396 174.4
[M+HCOO]- 472.07490 197.5
[M+CH3COO]- 486.09055 224.9
[M+Na-2H]- 448.05137 188.9
[M]+ 427.07615 180.9
[M]- 427.07725 180.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.