CID 734599

169304-24-9

Structural Information

Molecular Formula
C12H14N4O2S
SMILES
CCOC(=O)CSC1=NN=C(N1N)C2=CC=CC=C2
InChI
InChI=1S/C12H14N4O2S/c1-2-18-10(17)8-19-12-15-14-11(16(12)13)9-6-4-3-5-7-9/h3-7H,2,8,13H2,1H3
InChIKey
CKWVHOSZLVUOMH-UHFFFAOYSA-N
Compound name
ethyl 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.08374 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.09102 161.6
[M+Na]+ 301.07296 170.4
[M-H]- 277.07646 164.7
[M+NH4]+ 296.11756 175.6
[M+K]+ 317.04690 166.3
[M+H-H2O]+ 261.08100 152.9
[M+HCOO]- 323.08194 178.5
[M+CH3COO]- 337.09759 197.7
[M+Na-2H]- 299.05841 162.1
[M]+ 278.08319 165.1
[M]- 278.08429 165.1
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.