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 185.4
[M+Na]+ 392.07879 195.4
[M-H]- 368.08229 191.4
[M+NH4]+ 387.12339 194.4
[M+K]+ 408.05273 189.0
[M+H-H2O]+ 352.08683 175.2
[M+HCOO]- 414.08777 201.9
[M+CH3COO]- 428.10342 214.5
[M+Na-2H]- 390.06424 185.6
[M]+ 369.08902 190.1
[M]- 369.09012 190.1
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.