CID 2517711

790681-71-9

Structural Information

Molecular Formula
C15H13ClF3NO
SMILES
CC1=CC(=C(N1C2=CC=C(C=C2)C(F)(F)F)C)C(=O)CCl
InChI
InChI=1S/C15H13ClF3NO/c1-9-7-13(14(21)8-16)10(2)20(9)12-5-3-11(4-6-12)15(17,18)19/h3-7H,8H2,1-2H3
InChIKey
OJXBKPFEXZIPNN-UHFFFAOYSA-N
Compound name
2-chloro-1-[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.06378 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.07106 166.2
[M+Na]+ 338.05300 177.4
[M-H]- 314.05650 168.6
[M+NH4]+ 333.09760 182.7
[M+K]+ 354.02694 171.0
[M+H-H2O]+ 298.06104 157.3
[M+HCOO]- 360.06198 179.7
[M+CH3COO]- 374.07763 205.7
[M+Na-2H]- 336.03845 165.8
[M]+ 315.06323 166.8
[M]- 315.06433 166.8
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

No patent data available for this compound.