CID 162444054

2-isopropyl-5-(isoquinolin-3-yl)benzene-1,3-diol

Structural Information

Molecular Formula
C18H17NO2
SMILES
CC(C)C1=C(C=C(C=C1O)C2=CC3=CC=CC=C3C=N2)O
InChI
InChI=1S/C18H17NO2/c1-11(2)18-16(20)8-14(9-17(18)21)15-7-12-5-3-4-6-13(12)10-19-15/h3-11,20-21H,1-2H3
InChIKey
TWRBDMXHJQEJNM-UHFFFAOYSA-N
Compound name
5-isoquinolin-3-yl-2-propan-2-ylbenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

279.12592 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.13320 165.3
[M+Na]+ 302.11514 173.9
[M-H]- 278.11864 169.5
[M+NH4]+ 297.15974 179.9
[M+K]+ 318.08908 168.3
[M+H-H2O]+ 262.12318 157.3
[M+HCOO]- 324.12412 183.0
[M+CH3COO]- 338.13977 176.3
[M+Na-2H]- 300.10059 169.4
[M]+ 279.12537 165.1
[M]- 279.12647 165.1
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

patents stripe