CID 682221

Propan-2-yl 2-[(5-oxo-3-sulfanylidene-2h-1,2,4-triazin-6-yl)amino]acetate

Structural Information

Molecular Formula
C8H12N4O3S
SMILES
CC(C)OC(=O)CNC1=NNC(=S)NC1=O
InChI
InChI=1S/C8H12N4O3S/c1-4(2)15-5(13)3-9-6-7(14)10-8(16)12-11-6/h4H,3H2,1-2H3,(H,9,11)(H2,10,12,14,16)
InChIKey
AALJFFRFEBGHPM-UHFFFAOYSA-N
Compound name
propan-2-yl 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

244.06302 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.070296 151.3
[M+Na]+ 267.052238 159.4
[M-H]- 243.055744 148.7
[M+NH4]+ 262.096843 163.6
[M+K]+ 283.026178 154.7
[M+H-H2O]+ 227.060280 143.8
[M+HCOO]- 289.061221 164.1
[M+CH3COO]- 303.076871 187.6
[M+Na-2H]- 265.037686 152.7
[M]+ 244.06247142 151.5
[M]- 244.06356858 151.5
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.