CID 2815943

Maybridge3_002880

Structural Information

Molecular Formula
C12H14N4O2S
SMILES
CCOC(=O)CSC1=NN=C(N1C)C2=CC=NC=C2
InChI
InChI=1S/C12H14N4O2S/c1-3-18-10(17)8-19-12-15-14-11(16(12)2)9-4-6-13-7-5-9/h4-7H,3,8H2,1-2H3
InChIKey
ITQHAILWCKNMMU-UHFFFAOYSA-N
Compound name
ethyl 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

278.08374 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.091016 161.8
[M+Na]+ 301.072958 171.7
[M-H]- 277.076464 164.1
[M+NH4]+ 296.117563 175.1
[M+K]+ 317.046898 167.9
[M+H-H2O]+ 261.081000 152.8
[M+HCOO]- 323.081941 177.1
[M+CH3COO]- 337.097591 196.3
[M+Na-2H]- 299.058406 162.4
[M]+ 278.08319142 167.4
[M]- 278.08428858 167.4
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.