CID 90486673

853319-88-7

Structural Information

Molecular Formula
C19H11ClF6N2O2
SMILES
C1=CC(=CC2=C1C=CN(C2=O)CC(=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)Cl
InChI
InChI=1S/C19H11ClF6N2O2/c20-13-2-1-10-3-4-28(17(30)15(10)8-13)9-16(29)27-14-6-11(18(21,22)23)5-12(7-14)19(24,25)26/h1-8H,9H2,(H,27,29)
InChIKey
IVRCOVBKVQPGMT-UHFFFAOYSA-N
Compound name
N-[3,5-bis(trifluoromethyl)phenyl]-2-(7-chloro-1-oxoisoquinolin-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.04132 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.04860 192.3
[M+Na]+ 471.03054 198.7
[M+NH4]+ 466.07514 193.6
[M+K]+ 487.00448 194.0
[M-H]- 447.03404 187.3
[M+Na-2H]- 469.01599 193.9
[M]+ 448.04077 191.6
[M]- 448.04187 191.6
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

No patent data available for this compound.