CID 2736645

175137-19-6

Structural Information

Molecular Formula
C11H5Cl2F3N2O
SMILES
C1=CC(=CC=C1N2C(=C(C=N2)C(=O)Cl)C(F)(F)F)Cl
InChI
InChI=1S/C11H5Cl2F3N2O/c12-6-1-3-7(4-2-6)18-9(11(14,15)16)8(5-17-18)10(13)19/h1-5H
InChIKey
NEJFCXJQJOAJMO-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

307.9731 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.98038 157.2
[M+Na]+ 330.96232 169.3
[M-H]- 306.96582 157.6
[M+NH4]+ 326.00692 172.7
[M+K]+ 346.93626 162.5
[M+H-H2O]+ 290.97036 147.8
[M+HCOO]- 352.97130 165.5
[M+CH3COO]- 366.98695 199.7
[M+Na-2H]- 328.94777 158.8
[M]+ 307.97255 157.6
[M]- 307.97365 157.6
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