CID 934306

Isopropyl {[4-amino-5-(2-pyridinyl)-4h-1,2,4-triazol-3-yl]thio}acetate

Structural Information

Molecular Formula
C12H15N5O2S
SMILES
CC(C)OC(=O)CSC1=NN=C(N1N)C2=CC=CC=N2
InChI
InChI=1S/C12H15N5O2S/c1-8(2)19-10(18)7-20-12-16-15-11(17(12)13)9-5-3-4-6-14-9/h3-6,8H,7,13H2,1-2H3
InChIKey
RYWQJZQRVFKINO-UHFFFAOYSA-N
Compound name
propan-2-yl 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

293.09464 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.10192 165.5
[M+Na]+ 316.08386 174.0
[M-H]- 292.08736 167.4
[M+NH4]+ 311.12846 177.5
[M+K]+ 332.05780 170.3
[M+H-H2O]+ 276.09190 156.4
[M+HCOO]- 338.09284 180.1
[M+CH3COO]- 352.10849 201.5
[M+Na-2H]- 314.06931 165.1
[M]+ 293.09409 168.9
[M]- 293.09519 168.9
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.