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]+ 326.13063 177.8
[M+Na]+ 348.11257 188.4
[M-H]- 324.11607 184.3
[M+NH4]+ 343.15717 193.1
[M+K]+ 364.08651 181.1
[M+H-H2O]+ 308.12061 169.7
[M+HCOO]- 370.12155 192.5
[M+CH3COO]- 384.13720 209.6
[M+Na-2H]- 346.09802 182.9
[M]+ 325.12280 182.0
[M]- 325.12390 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.