CID 3003103

4-chlorophenoxymethyl-4-n[pyrazin-2-carboxamido]-1,2,4-triazole-5-thiol

Structural Information

Molecular Formula
C14H11ClN6O2S
SMILES
C1=CC(=CC=C1OCC2=NNC(=S)N2NC(=O)C3=NC=CN=C3)Cl
InChI
InChI=1S/C14H11ClN6O2S/c15-9-1-3-10(4-2-9)23-8-12-18-19-14(24)21(12)20-13(22)11-7-16-5-6-17-11/h1-7H,8H2,(H,19,24)(H,20,22)
InChIKey
VKDVFRLUEGYHNR-UHFFFAOYSA-N
Compound name
N-[3-[(4-chlorophenoxy)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.03528 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.04256 177.2
[M+Na]+ 385.02450 187.7
[M-H]- 361.02800 180.4
[M+NH4]+ 380.06910 185.1
[M+K]+ 400.99844 179.7
[M+H-H2O]+ 345.03254 167.3
[M+HCOO]- 407.03348 186.8
[M+CH3COO]- 421.04913 186.5
[M+Na-2H]- 383.00995 178.8
[M]+ 362.03473 180.5
[M]- 362.03583 180.5
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.