CID 24212713

853319-86-5

Structural Information

Molecular Formula
C23H17ClN2O3
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)CN3C=CC4=C(C3=O)C=C(C=C4)Cl
InChI
InChI=1S/C23H17ClN2O3/c24-17-7-6-16-12-13-26(23(28)21(16)14-17)15-22(27)25-18-8-10-20(11-9-18)29-19-4-2-1-3-5-19/h1-14H,15H2,(H,25,27)
InChIKey
FOTUGCIEGCQKMG-UHFFFAOYSA-N
Compound name
2-(7-chloro-1-oxoisoquinolin-2-yl)-N-(4-phenoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.09277 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.10005 194.3
[M+Na]+ 427.08199 202.9
[M-H]- 403.08549 203.4
[M+NH4]+ 422.12659 204.6
[M+K]+ 443.05593 195.6
[M+H-H2O]+ 387.09003 183.5
[M+HCOO]- 449.09097 211.3
[M+CH3COO]- 463.10662 204.0
[M+Na-2H]- 425.06744 199.0
[M]+ 404.09222 198.3
[M]- 404.09332 198.3
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.