CID 3003099

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

Structural Information

Molecular Formula
C14H11N7O4S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OCC2=NNC(=S)N2NC(=O)C3=NC=CN=C3
InChI
InChI=1S/C14H11N7O4S/c22-13(11-7-15-5-6-16-11)19-20-12(17-18-14(20)26)8-25-10-3-1-9(2-4-10)21(23)24/h1-7H,8H2,(H,18,26)(H,19,22)
InChIKey
CLEXAIJWQZIBIT-UHFFFAOYSA-N
Compound name
N-[3-[(4-nitrophenoxy)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

373.05933 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.06661 177.1
[M+Na]+ 396.04855 183.9
[M-H]- 372.05205 180.7
[M+NH4]+ 391.09315 182.2
[M+K]+ 412.02249 173.4
[M+H-H2O]+ 356.05659 170.9
[M+HCOO]- 418.05753 192.2
[M+CH3COO]- 432.07318 205.5
[M+Na-2H]- 394.03400 183.0
[M]+ 373.05878 175.8
[M]- 373.05988 175.8
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.