CID 135402769

Thio-dabo 5p

Structural Information

Molecular Formula
C16H19N3O3S
SMILES
CCC(C)SC1=NC(=C(C(=O)N1)C)CC2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H19N3O3S/c1-4-10(2)23-16-17-14(11(3)15(20)18-16)9-12-6-5-7-13(8-12)19(21)22/h5-8,10H,4,9H2,1-3H3,(H,17,18,20)
InChIKey
JCTGFEKUSNZCIQ-UHFFFAOYSA-N
Compound name
2-butan-2-ylsulfanyl-5-methyl-4-[(3-nitrophenyl)methyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.11472 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.12200 174.7
[M+Na]+ 356.10394 181.5
[M-H]- 332.10744 177.9
[M+NH4]+ 351.14854 185.0
[M+K]+ 372.07788 171.5
[M+H-H2O]+ 316.11198 170.4
[M+HCOO]- 378.11292 189.4
[M+CH3COO]- 392.12857 202.4
[M+Na-2H]- 354.08939 176.5
[M]+ 333.11417 175.4
[M]- 333.11527 175.4
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.