CID 509567

Chembl584470

Structural Information

Molecular Formula
C21H22N4O2S
SMILES
CC1=CSC2=NC=NC(=C12)NC3CC4=C(C3)C=C(C=C4)C(=O)N5CCOCC5
InChI
InChI=1S/C21H22N4O2S/c1-13-11-28-20-18(13)19(22-12-23-20)24-17-9-14-2-3-15(8-16(14)10-17)21(26)25-4-6-27-7-5-25/h2-3,8,11-12,17H,4-7,9-10H2,1H3,(H,22,23,24)
InChIKey
IDCRQTHLXZYHGT-UHFFFAOYSA-N
Compound name
[2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2,3-dihydro-1H-inden-5-yl]-morpholin-4-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

394.14636 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.15364 190.0
[M+Na]+ 417.13558 197.9
[M-H]- 393.13908 198.7
[M+NH4]+ 412.18018 201.8
[M+K]+ 433.10952 193.2
[M+H-H2O]+ 377.14362 181.7
[M+HCOO]- 439.14456 201.7
[M+CH3COO]- 453.16021 199.3
[M+Na-2H]- 415.12103 188.8
[M]+ 394.14581 191.4
[M]- 394.14691 191.4
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

No patent data available for this compound.