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]+ 245.07030 151.3
[M+Na]+ 267.05224 159.4
[M-H]- 243.05574 148.7
[M+NH4]+ 262.09684 163.6
[M+K]+ 283.02618 154.7
[M+H-H2O]+ 227.06028 143.8
[M+HCOO]- 289.06122 164.1
[M+CH3COO]- 303.07687 187.6
[M+Na-2H]- 265.03769 152.7
[M]+ 244.06247 151.5
[M]- 244.06357 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.