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]+ 553.149276 226.0
[M+Na]+ 575.131218 233.7
[M-H]- 551.134724 235.1
[M+NH4]+ 570.175823 233.8
[M+K]+ 591.105158 225.4
[M+H-H2O]+ 535.139260 217.4
[M+HCOO]- 597.140201 230.9
[M+CH3COO]- 611.155851 232.7
[M+Na-2H]- 573.116666 225.4
[M]+ 552.14145142 234.1
[M]- 552.14254858 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.