CID 360433

Nsc622569

Structural Information

Molecular Formula
C18H13F3N4O3
SMILES
C1=CC=C(C=C1)N2C(=O)C(C(=N2)N)C(=O)C(=O)NC3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C18H13F3N4O3/c19-18(20,21)10-5-4-6-11(9-10)23-16(27)14(26)13-15(22)24-25(17(13)28)12-7-2-1-3-8-12/h1-9,13H,(H2,22,24)(H,23,27)
InChIKey
AXHVFJNLWLUJEN-UHFFFAOYSA-N
Compound name
2-(3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.09396 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.10124 185.9
[M+Na]+ 413.08318 193.2
[M-H]- 389.08668 189.6
[M+NH4]+ 408.12778 195.0
[M+K]+ 429.05712 187.9
[M+H-H2O]+ 373.09122 173.8
[M+HCOO]- 435.09216 202.7
[M+CH3COO]- 449.10781 222.6
[M+Na-2H]- 411.06863 185.3
[M]+ 390.09341 180.5
[M]- 390.09451 180.5
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.