CID 876505

150536-08-6

Structural Information

Molecular Formula
C14H13ClN4O2S
SMILES
CCOC(=O)CC1=NN2C(=NN=C2SC1)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C14H13ClN4O2S/c1-2-21-12(20)7-11-8-22-14-17-16-13(19(14)18-11)9-3-5-10(15)6-4-9/h3-6H,2,7-8H2,1H3
InChIKey
KNIFJPVNONZEMF-UHFFFAOYSA-N
Compound name
ethyl 2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

336.04477 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.05205 173.8
[M+Na]+ 359.03399 188.1
[M+NH4]+ 354.07859 181.0
[M+K]+ 375.00793 180.7
[M-H]- 335.03749 175.6
[M+Na-2H]- 357.01944 179.6
[M]+ 336.04422 177.0
[M]- 336.04532 177.0
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.