CID 24211348

[2-((e)-{[3-(4-ethoxyphenyl)-5-sulfanyl-4h-1,2,4-triazol-4-yl]hydrazono}methyl)phenoxy]acetic acid

Structural Information

Molecular Formula
C19H19N5O4S
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=CC=CC=C3OCC(=O)O
InChI
InChI=1S/C19H19N5O4S/c1-2-27-15-9-7-13(8-10-15)18-21-22-19(29)24(18)23-20-11-14-5-3-4-6-16(14)28-12-17(25)26/h3-11,23H,2,12H2,1H3,(H,22,29)(H,25,26)/b20-11+
InChIKey
NIDBBFMWVLWUJE-RGVLZGJSSA-N
Compound name
2-[2-[(E)-[[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]hydrazinylidene]methyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.11578 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.12306 194.0
[M+Na]+ 436.10500 201.0
[M-H]- 412.10850 199.4
[M+NH4]+ 431.14960 201.1
[M+K]+ 452.07894 194.4
[M+H-H2O]+ 396.11304 183.7
[M+HCOO]- 458.11398 210.7
[M+CH3COO]- 472.12963 223.4
[M+Na-2H]- 434.09045 194.4
[M]+ 413.11523 197.8
[M]- 413.11633 197.8
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.