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

50
Patents

274.0121 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.01938 152.2
[M+Na]+ 297.00132 163.2
[M-H]- 273.00482 153.0
[M+NH4]+ 292.04592 168.4
[M+K]+ 312.97526 157.6
[M+H-H2O]+ 257.00936 142.4
[M+HCOO]- 319.01030 165.7
[M+CH3COO]- 333.02595 194.1
[M+Na-2H]- 294.98677 155.3
[M]+ 274.01155 151.1
[M]- 274.01265 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