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

19
Patents

279.12592 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.133196 165.3
[M+Na]+ 302.115138 173.9
[M-H]- 278.118644 169.5
[M+NH4]+ 297.159743 179.9
[M+K]+ 318.089078 168.3
[M+H-H2O]+ 262.123180 157.3
[M+HCOO]- 324.124121 183.0
[M+CH3COO]- 338.139771 176.3
[M+Na-2H]- 300.100586 169.4
[M]+ 279.12537142 165.1
[M]- 279.12646858 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