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 186.5
[M+Na]+ 411.02892 196.5
[M-H]- 387.03242 192.3
[M+NH4]+ 406.07352 196.2
[M+K]+ 427.00286 188.4
[M+H-H2O]+ 371.03696 177.6
[M+HCOO]- 433.03790 198.2
[M+CH3COO]- 447.05355 196.1
[M+Na-2H]- 409.01437 186.1
[M]+ 388.03915 191.2
[M]- 388.04025 191.2
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.