CID 24212706

853319-72-9

Structural Information

Molecular Formula
C20H20ClNO
SMILES
CC(C)(C)C1=CC=C(C=C1)CN2C=CC3=C(C2=O)C=C(C=C3)Cl
InChI
InChI=1S/C20H20ClNO/c1-20(2,3)16-7-4-14(5-8-16)13-22-11-10-15-6-9-17(21)12-18(15)19(22)23/h4-12H,13H2,1-3H3
InChIKey
RZWSUERLDBOHOR-UHFFFAOYSA-N
Compound name
2-[(4-tert-butylphenyl)methyl]-7-chloroisoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.12335 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.130626 177.8
[M+Na]+ 348.112568 188.4
[M-H]- 324.116074 184.3
[M+NH4]+ 343.157173 193.1
[M+K]+ 364.086508 181.1
[M+H-H2O]+ 308.120610 169.7
[M+HCOO]- 370.121551 192.5
[M+CH3COO]- 384.137201 209.6
[M+Na-2H]- 346.098016 182.9
[M]+ 325.12280142 182.0
[M]- 325.12389858 182.0
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.