CID 132229917

Chembl5289789

Structural Information

Molecular Formula
C22H18N6OS
SMILES
CN1C2=CC=CC(=C2C=N1)C3=C(C(=CC=C3)NC(=O)C4=NC5=C(S4)CNCC5)C#N
InChI
InChI=1S/C22H18N6OS/c1-28-19-7-3-5-14(16(19)11-25-28)13-4-2-6-17(15(13)10-23)26-21(29)22-27-18-8-9-24-12-20(18)30-22/h2-7,11,24H,8-9,12H2,1H3,(H,26,29)
InChIKey
UPRJKKJMZSATGW-UHFFFAOYSA-N
Compound name
N-[2-cyano-3-(1-methylindazol-4-yl)phenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

414.12628 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.13356 195.7
[M+Na]+ 437.11550 208.8
[M+NH4]+ 432.16010 199.5
[M+K]+ 453.08944 199.7
[M-H]- 413.11900 192.9
[M+Na-2H]- 435.10095 199.3
[M]+ 414.12573 196.4
[M]- 414.12683 196.4
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