CID 2788682

3-methylbutyl 2-[(3,5-dioxo-2h-1,2,4-triazin-6-yl)sulfanyl]propanoate

Structural Information

Molecular Formula
C11H17N3O4S
SMILES
CC(C)CCOC(=O)C(C)SC1=NNC(=O)NC1=O
InChI
InChI=1S/C11H17N3O4S/c1-6(2)4-5-18-10(16)7(3)19-9-8(15)12-11(17)14-13-9/h6-7H,4-5H2,1-3H3,(H2,12,14,15,17)
InChIKey
FVDCOFYVXQMGHN-UHFFFAOYSA-N
Compound name
3-methylbutyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

287.09396 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.10124 162.3
[M+Na]+ 310.08318 169.5
[M-H]- 286.08668 159.4
[M+NH4]+ 305.12778 173.1
[M+K]+ 326.05712 165.5
[M+H-H2O]+ 270.09122 154.8
[M+HCOO]- 332.09216 172.4
[M+CH3COO]- 346.10781 194.5
[M+Na-2H]- 308.06863 161.0
[M]+ 287.09341 165.3
[M]- 287.09451 165.3
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.