CID 1985330

499124-39-9

Structural Information

Molecular Formula
C27H27N3O2S2
SMILES
CCC1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)C
InChI
InChI=1S/C27H27N3O2S2/c1-3-18-10-12-19(13-11-18)28-23(31)16-33-27-29-25-24(21-6-4-5-7-22(21)34-25)26(32)30(27)20-14-8-17(2)9-15-20/h8-15H,3-7,16H2,1-2H3,(H,28,31)
InChIKey
MVEDJPPIYICUET-UHFFFAOYSA-N
Compound name
N-(4-ethylphenyl)-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.15448 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.16176 211.3
[M+Na]+ 512.14370 226.4
[M+NH4]+ 507.18830 219.6
[M+K]+ 528.11764 214.8
[M-H]- 488.14720 218.5
[M+Na-2H]- 510.12915 219.1
[M]+ 489.15393 216.6
[M]- 489.15503 216.6
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.