CID 3793185

618432-08-9

Structural Information

Molecular Formula
C28H29ClN4O2S2
SMILES
CCN(CC)C1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)Cl
InChI
InChI=1S/C28H29ClN4O2S2/c1-3-32(4-2)20-15-11-19(12-16-20)30-24(34)17-36-28-31-26-25(22-7-5-6-8-23(22)37-26)27(35)33(28)21-13-9-18(29)10-14-21/h9-16H,3-8,17H2,1-2H3,(H,30,34)
InChIKey
WAILKXBVRLOHGD-UHFFFAOYSA-N
Compound name
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[4-(diethylamino)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.142 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.14928 226.0
[M+Na]+ 575.13122 233.7
[M-H]- 551.13472 235.1
[M+NH4]+ 570.17582 233.8
[M+K]+ 591.10516 225.4
[M+H-H2O]+ 535.13926 217.4
[M+HCOO]- 597.14020 230.9
[M+CH3COO]- 611.15585 232.7
[M+Na-2H]- 573.11667 225.4
[M]+ 552.14145 234.1
[M]- 552.14255 234.1
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

No patent data available for this compound.