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 214.0
[M+Na]+ 512.14370 222.8
[M-H]- 488.14720 222.3
[M+NH4]+ 507.18830 223.3
[M+K]+ 528.11764 213.9
[M+H-H2O]+ 472.15174 205.4
[M+HCOO]- 534.15268 222.4
[M+CH3COO]- 548.16833 221.6
[M+Na-2H]- 510.12915 213.3
[M]+ 489.15393 219.0
[M]- 489.15503 219.0
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.