CID 135511217

2-[(6-oxo-2-sec-butylsulfanyl-1h-pyrimidin-4-yl)methyl]isoindoline-1,3-dione

Structural Information

Molecular Formula
C17H17N3O3S
SMILES
CCC(C)SC1=NC(=CC(=O)N1)CN2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C17H17N3O3S/c1-3-10(2)24-17-18-11(8-14(21)19-17)9-20-15(22)12-6-4-5-7-13(12)16(20)23/h4-8,10H,3,9H2,1-2H3,(H,18,19,21)
InChIKey
MNBLKYSECLCEHN-UHFFFAOYSA-N
Compound name
2-[(2-butan-2-ylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.09906 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.10634 179.7
[M+Na]+ 366.08828 189.9
[M-H]- 342.09178 182.9
[M+NH4]+ 361.13288 192.2
[M+K]+ 382.06222 183.4
[M+H-H2O]+ 326.09632 171.8
[M+HCOO]- 388.09726 191.9
[M+CH3COO]- 402.11291 208.9
[M+Na-2H]- 364.07373 177.9
[M]+ 343.09851 183.7
[M]- 343.09961 183.7
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.