CID 663047

575463-56-8

Structural Information

Molecular Formula
C13H14Cl2N4O2S
SMILES
CC(C)OC(=O)CSC1=NN=C(N1N)C2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C13H14Cl2N4O2S/c1-7(2)21-11(20)6-22-13-18-17-12(19(13)16)9-4-3-8(14)5-10(9)15/h3-5,7H,6,16H2,1-2H3
InChIKey
VYHNXMJQNMAKEU-UHFFFAOYSA-N
Compound name
propan-2-yl 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

360.02145 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.02873 179.9
[M+Na]+ 383.01067 192.3
[M+NH4]+ 378.05527 186.1
[M+K]+ 398.98461 186.1
[M-H]- 359.01417 181.3
[M+Na-2H]- 380.99612 184.3
[M]+ 360.02090 182.8
[M]- 360.02200 182.8
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.