CID 6905979

733031-48-6

Structural Information

Molecular Formula
C16H13N5O2S
SMILES
COC(=O)C1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=N3
InChI
InChI=1S/C16H13N5O2S/c1-23-15(22)12-7-5-11(6-8-12)10-18-21-14(19-20-16(21)24)13-4-2-3-9-17-13/h2-10H,1H3,(H,20,24)/b18-10+
InChIKey
QRKASXSSTQDTOA-VCHYOVAHSA-N
Compound name
methyl 4-[(E)-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.079 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.08628 176.3
[M+Na]+ 362.06822 190.0
[M+NH4]+ 357.11282 181.9
[M+K]+ 378.04216 183.4
[M-H]- 338.07172 179.7
[M+Na-2H]- 360.05367 184.7
[M]+ 339.07845 179.5
[M]- 339.07955 179.5
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.