CID 118865541

1878204-21-7

Structural Information

Molecular Formula
C14H10F6N2O3
SMILES
CCOC(=O)C1=CNN(C1=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C14H10F6N2O3/c1-2-25-12(24)10-6-21-22(11(10)23)9-4-7(13(15,16)17)3-8(5-9)14(18,19)20/h3-6,21H,2H2,1H3
InChIKey
LMNNEXLZKIKVPL-UHFFFAOYSA-N
Compound name
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

368.05957 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.06685 174.7
[M+Na]+ 391.04879 185.5
[M-H]- 367.05229 171.1
[M+NH4]+ 386.09339 185.8
[M+K]+ 407.02273 180.1
[M+H-H2O]+ 351.05683 162.7
[M+HCOO]- 413.05777 185.9
[M+CH3COO]- 427.07342 210.3
[M+Na-2H]- 389.03424 174.4
[M]+ 368.05902 169.1
[M]- 368.06012 169.1
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