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 176.4
[M+Na]+ 383.01067 186.6
[M-H]- 359.01417 179.4
[M+NH4]+ 378.05527 188.8
[M+K]+ 398.98461 180.6
[M+H-H2O]+ 343.01871 169.2
[M+HCOO]- 405.01965 182.1
[M+CH3COO]- 419.03530 211.8
[M+Na-2H]- 380.99612 173.1
[M]+ 360.02090 183.1
[M]- 360.02200 183.1
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.