CID 113015

63123-21-7

Structural Information

Molecular Formula
C10H12N4O3S
SMILES
CCOC(=O)C1=C(N=C2N=C(NN2C1=O)SC)C
InChI
InChI=1S/C10H12N4O3S/c1-4-17-8(16)6-5(2)11-9-12-10(18-3)13-14(9)7(6)15/h4H2,1-3H3,(H,11,12,13)
InChIKey
LNGKJTVVGYFYMY-UHFFFAOYSA-N
Compound name
ethyl 5-methyl-2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.06302 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.07030 160.6
[M+Na]+ 291.05224 173.0
[M+NH4]+ 286.09684 165.8
[M+K]+ 307.02618 168.3
[M-H]- 267.05574 158.8
[M+Na-2H]- 289.03769 163.0
[M]+ 268.06247 162.0
[M]- 268.06357 162.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.