CID 2776445

1-phenyl-5-(trifluoromethyl)-1h-pyrazole-4-carbonyl chloride

Structural Information

Molecular Formula
C11H6ClF3N2O
SMILES
C1=CC=C(C=C1)N2C(=C(C=N2)C(=O)Cl)C(F)(F)F
InChI
InChI=1S/C11H6ClF3N2O/c12-10(18)8-6-16-17(9(8)11(13,14)15)7-4-2-1-3-5-7/h1-6H
InChIKey
FSZPLNSWCMTQRJ-UHFFFAOYSA-N
Compound name
1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

274.0121 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.019376 152.2
[M+Na]+ 297.001318 163.2
[M-H]- 273.004824 153.0
[M+NH4]+ 292.045923 168.4
[M+K]+ 312.975258 157.6
[M+H-H2O]+ 257.009360 142.4
[M+HCOO]- 319.010301 165.7
[M+CH3COO]- 333.025951 194.1
[M+Na-2H]- 294.986766 155.3
[M]+ 274.01155142 151.1
[M]- 274.01264858 151.1
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