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 197.0
[M+Na]+ 471.03054 208.6
[M-H]- 447.03404 196.2
[M+NH4]+ 466.07514 206.6
[M+K]+ 487.00448 200.1
[M+H-H2O]+ 431.03858 183.8
[M+HCOO]- 493.03952 204.5
[M+CH3COO]- 507.05517 230.2
[M+Na-2H]- 469.01599 198.9
[M]+ 448.04077 193.6
[M]- 448.04187 193.6
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.