CID 6861310

478253-86-0

Structural Information

Molecular Formula
C17H13ClN4O3S
SMILES
C1=CC=C(C(=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3Cl)OCC(=O)O
InChI
InChI=1S/C17H13ClN4O3S/c18-13-7-3-2-6-12(13)16-20-21-17(26)22(16)19-9-11-5-1-4-8-14(11)25-10-15(23)24/h1-9H,10H2,(H,21,26)(H,23,24)/b19-9+
InChIKey
ZDBBEFHJDUUXTL-DJKKODMXSA-N
Compound name
2-[2-[(E)-[3-(2-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.0397 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.04698 187.4
[M+Na]+ 411.02892 201.1
[M+NH4]+ 406.07352 192.8
[M+K]+ 427.00286 194.0
[M-H]- 387.03242 190.6
[M+Na-2H]- 409.01437 194.7
[M]+ 388.03915 190.7
[M]- 388.04025 190.7
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.