CID 135402760

Thio-dabo 5g

Structural Information

Molecular Formula
C15H17N3O3S
SMILES
CCC(C)SC1=NC(=CC(=O)N1)CC2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C15H17N3O3S/c1-3-10(2)22-15-16-12(9-14(19)17-15)8-11-6-4-5-7-13(11)18(20)21/h4-7,9-10H,3,8H2,1-2H3,(H,16,17,19)
InChIKey
YGRBOMGWPQPKEA-UHFFFAOYSA-N
Compound name
2-butan-2-ylsulfanyl-4-[(2-nitrophenyl)methyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

319.09906 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.10634 170.3
[M+Na]+ 342.08828 176.7
[M-H]- 318.09178 173.2
[M+NH4]+ 337.13288 180.8
[M+K]+ 358.06222 166.9
[M+H-H2O]+ 302.09632 165.9
[M+HCOO]- 364.09726 185.4
[M+CH3COO]- 378.11291 198.2
[M+Na-2H]- 340.07373 173.2
[M]+ 319.09851 170.2
[M]- 319.09961 170.2
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.