CID 102123035

Dtxsid001017911

Structural Information

Molecular Formula
C12H6Cl2F6N4O
SMILES
C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C(=O)N)C(F)(F)F)N)Cl)C(F)(F)F
InChI
InChI=1S/C12H6Cl2F6N4O/c13-4-1-3(11(15,16)17)2-5(14)8(4)24-9(21)6(12(18,19)20)7(23-24)10(22)25/h1-2H,21H2,(H2,22,25)
InChIKey
PLPNAEYXUDBSAJ-UHFFFAOYSA-N
Compound name
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

405.9823 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.98958 179.2
[M+Na]+ 428.97152 192.0
[M-H]- 404.97502 176.2
[M+NH4]+ 424.01612 190.3
[M+K]+ 444.94546 183.9
[M+H-H2O]+ 388.97956 168.2
[M+HCOO]- 450.98050 183.4
[M+CH3COO]- 464.99615 222.9
[M+Na-2H]- 426.95697 176.8
[M]+ 405.98175 173.9
[M]- 405.98285 173.9
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