CID 164532637

Schembl24532937

Structural Information

Molecular Formula
C20H21N5O3S
SMILES
C1COCCN1C2=CC3=C(C=CN=C3C=C2)C(=O)NCC(=O)N4CSC[C@H]4C#N
InChI
InChI=1S/C20H21N5O3S/c21-10-15-12-29-13-25(15)19(26)11-23-20(27)16-3-4-22-18-2-1-14(9-17(16)18)24-5-7-28-8-6-24/h1-4,9,15H,5-8,11-13H2,(H,23,27)/t15-/m1/s1
InChIKey
GECJKRWOVGXGCO-OAHLLOKOSA-N
Compound name
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-morpholin-4-ylquinoline-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

411.1365 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.14378 195.3
[M+Na]+ 434.12572 201.6
[M-H]- 410.12922 198.9
[M+NH4]+ 429.17032 201.4
[M+K]+ 450.09966 195.5
[M+H-H2O]+ 394.13376 178.8
[M+HCOO]- 456.13470 200.1
[M+CH3COO]- 470.15035 200.6
[M+Na-2H]- 432.11117 193.0
[M]+ 411.13595 187.7
[M]- 411.13705 187.7
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

patents stripe