CID 136286736

Tak-020

Structural Information

Molecular Formula
C18H17N5O3
SMILES
C=CC(=O)N1CC[C@@H](C1)OC2=NC(=CC3=CC=CC=C32)C4=NNC(=O)N4
InChI
InChI=1S/C18H17N5O3/c1-2-15(24)23-8-7-12(10-23)26-17-13-6-4-3-5-11(13)9-14(19-17)16-20-18(25)22-21-16/h2-6,9,12H,1,7-8,10H2,(H2,20,21,22,25)/t12-/m0/s1
InChIKey
HIMUHMBGRATXMK-LBPRGKRZSA-N
Compound name
3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]oxyisoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

892
Patents

351.13315 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.14043 181.5
[M+Na]+ 374.12237 194.0
[M+NH4]+ 369.16697 185.7
[M+K]+ 390.09631 192.6
[M-H]- 350.12587 182.3
[M+Na-2H]- 372.10782 186.6
[M]+ 351.13260 183.0
[M]- 351.13370 183.0
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