CID 44203948

Sar-020106

Structural Information

Molecular Formula
C19H19ClN6O
SMILES
C[C@H](CN(C)C)OC1=NC(=CN=C1C#N)NC2=NC=C3C(=C2)C=CC=C3Cl
InChI
InChI=1S/C19H19ClN6O/c1-12(11-26(2)3)27-19-16(8-21)22-10-18(25-19)24-17-7-13-5-4-6-15(20)14(13)9-23-17/h4-7,9-10,12H,11H2,1-3H3,(H,23,24,25)/t12-/m1/s1
InChIKey
SRBJWIBAMIKCMV-GFCCVEGCSA-N
Compound name
5-[(8-chloroisoquinolin-3-yl)amino]-3-[(2R)-1-(dimethylamino)propan-2-yl]oxypyrazine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

251
Patents

382.1309 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.13818 192.5
[M+Na]+ 405.12012 206.4
[M+NH4]+ 400.16472 195.9
[M+K]+ 421.09406 195.3
[M-H]- 381.12362 189.5
[M+Na-2H]- 403.10557 197.1
[M]+ 382.13035 193.1
[M]- 382.13145 193.1
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