CID 106136

Dtxsid40887039

Structural Information

Molecular Formula
C17H11Cl2F3N4O
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=C(C=C2)Cl)C(F)(F)F)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H11Cl2F3N4O/c1-9-15(16(27)26(25-9)12-5-2-10(18)3-6-12)24-23-14-7-4-11(19)8-13(14)17(20,21)22/h2-8,15H,1H3
InChIKey
XBOFPBRUOXECDR-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-4-[[4-chloro-2-(trifluoromethyl)phenyl]diazenyl]-5-methyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.0262 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.03348 193.2
[M+Na]+ 437.01542 205.3
[M-H]- 413.01892 199.2
[M+NH4]+ 432.06002 205.2
[M+K]+ 452.98936 197.4
[M+H-H2O]+ 397.02346 180.9
[M+HCOO]- 459.02440 205.2
[M+CH3COO]- 473.04005 229.1
[M+Na-2H]- 435.00087 193.3
[M]+ 414.02565 195.5
[M]- 414.02675 195.5
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.