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
2
Annotation Hits

9
References

54
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 187.2
[M+Na]+ 378.13436 202.1
[M+NH4]+ 373.17896 195.4
[M+K]+ 394.10830 193.1
[M-H]- 354.13786 192.6
[M+Na-2H]- 376.11981 195.5
[M]+ 355.14459 191.3
[M]- 355.14569 191.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe