CID 24208902

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

Structural Information

Molecular Formula
C19H19N5O3S
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=CC=C(C=C3)C(=O)OC
InChI
InChI=1S/C19H19N5O3S/c1-3-27-16-10-8-14(9-11-16)17-21-22-19(28)24(17)23-20-12-13-4-6-15(7-5-13)18(25)26-2/h4-12,23H,3H2,1-2H3,(H,22,28)/b20-12+
InChIKey
KUNGOTFOULYRLK-UDWIEESQSA-N
Compound name
methyl 4-[(E)-[[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]hydrazinylidene]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.12085 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.12813 192.7
[M+Na]+ 420.11007 204.4
[M+NH4]+ 415.15467 197.4
[M+K]+ 436.08401 198.0
[M-H]- 396.11357 196.5
[M+Na-2H]- 418.09552 199.9
[M]+ 397.12030 195.5
[M]- 397.12140 195.5
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.