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]+ 279.091016 161.6
[M+Na]+ 301.072958 170.4
[M-H]- 277.076464 164.7
[M+NH4]+ 296.117563 175.6
[M+K]+ 317.046898 166.3
[M+H-H2O]+ 261.081000 152.9
[M+HCOO]- 323.081941 178.5
[M+CH3COO]- 337.097591 197.7
[M+Na-2H]- 299.058406 162.1
[M]+ 278.08319142 165.1
[M]- 278.08428858 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.