CID 10316203

N-tert-butyl isoquine

Structural Information

Molecular Formula
C20H22ClN3O
SMILES
CC(C)(C)NCC1=C(C=C(C=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O
InChI
InChI=1S/C20H22ClN3O/c1-20(2,3)23-12-13-4-6-15(11-19(13)25)24-17-8-9-22-18-10-14(21)5-7-16(17)18/h4-11,23,25H,12H2,1-3H3,(H,22,24)
InChIKey
ZVMMVSSEAMUNGI-UHFFFAOYSA-N
Compound name
2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

58
Patents

355.14514 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.15242 186.3
[M+Na]+ 378.13436 194.4
[M-H]- 354.13786 191.3
[M+NH4]+ 373.17896 199.0
[M+K]+ 394.10830 187.0
[M+H-H2O]+ 338.14240 178.1
[M+HCOO]- 400.14334 201.5
[M+CH3COO]- 414.15899 217.9
[M+Na-2H]- 376.11981 192.2
[M]+ 355.14459 188.3
[M]- 355.14569 188.3
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.