CID 6859573

497823-97-9

Structural Information

Molecular Formula
C17H15N5O3S
SMILES
CC(=O)OC1=C(C=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=N3)OC
InChI
InChI=1S/C17H15N5O3S/c1-11(23)25-14-7-6-12(9-15(14)24-2)10-19-22-16(20-21-17(22)26)13-5-3-4-8-18-13/h3-10H,1-2H3,(H,21,26)/b19-10+
InChIKey
XFAJEEWZSISMCV-VXLYETTFSA-N
Compound name
[2-methoxy-4-[(E)-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.08957 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.09685 184.7
[M+Na]+ 392.07879 198.0
[M+NH4]+ 387.12339 189.4
[M+K]+ 408.05273 191.9
[M-H]- 368.08229 187.6
[M+Na-2H]- 390.06424 192.1
[M]+ 369.08902 187.6
[M]- 369.09012 187.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.