CID 2775746

175137-36-7

Structural Information

Molecular Formula
C11H5ClF3N3O3
SMILES
C1=CC(=CC=C1N2C(=C(C=N2)C(=O)Cl)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C11H5ClF3N3O3/c12-10(19)8-5-16-17(9(8)11(13,14)15)6-1-3-7(4-2-6)18(20)21/h1-5H
InChIKey
PDHQPPLHVFKVOQ-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

318.99716 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.00444 160.2
[M+Na]+ 341.98638 169.8
[M-H]- 317.98988 161.3
[M+NH4]+ 337.03098 173.5
[M+K]+ 357.96032 161.0
[M+H-H2O]+ 301.99442 155.1
[M+HCOO]- 363.99536 174.8
[M+CH3COO]- 378.01101 196.4
[M+Na-2H]- 339.97183 165.0
[M]+ 318.99661 158.0
[M]- 318.99771 158.0
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