CID 16428325

478256-62-1

Structural Information

Molecular Formula
C18H16N4O3S
SMILES
COC1=CC=CC=C1C2=NNC(=S)N2/N=C/C3=CC=C(C=C3)C(=O)OC
InChI
InChI=1S/C18H16N4O3S/c1-24-15-6-4-3-5-14(15)16-20-21-18(26)22(16)19-11-12-7-9-13(10-8-12)17(23)25-2/h3-11H,1-2H3,(H,21,26)/b19-11+
InChIKey
HYCQBIUSXFUIHB-YBFXNURJSA-N
Compound name
methyl 4-[(E)-[3-(2-methoxyphenyl)-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

368.0943 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.10158 185.5
[M+Na]+ 391.08352 198.8
[M+NH4]+ 386.12812 190.9
[M+K]+ 407.05746 192.1
[M-H]- 367.08702 189.1
[M+Na-2H]- 389.06897 193.1
[M]+ 368.09375 188.6
[M]- 368.09485 188.6
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.