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 157.5
[M+Na]+ 291.05224 170.5
[M-H]- 267.05574 157.3
[M+NH4]+ 286.09684 172.4
[M+K]+ 307.02618 166.1
[M+H-H2O]+ 251.06028 150.6
[M+HCOO]- 313.06122 172.0
[M+CH3COO]- 327.07687 193.4
[M+Na-2H]- 289.03769 159.0
[M]+ 268.06247 165.0
[M]- 268.06357 165.0
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.