CID 135493532

Ethyl (2z)-2-[[4-(4-allyl-5-thioxo-1h-1,2,4-triazol-3-yl)phenyl]hydrazono]-3-oxo-butanoate

Structural Information

Molecular Formula
C17H19N5O3S
SMILES
CCOC(=O)/C(=C(\C)/O)/N=NC1=CC=C(C=C1)C2=NNC(=S)N2CC=C
InChI
InChI=1S/C17H19N5O3S/c1-4-10-22-15(20-21-17(22)26)12-6-8-13(9-7-12)18-19-14(11(3)23)16(24)25-5-2/h4,6-9,23H,1,5,10H2,2-3H3,(H,21,26)/b14-11-,19-18?
InChIKey
BDDXVRWPKORZMJ-ACKHHWCZSA-N
Compound name
ethyl (Z)-3-hydroxy-2-[[4-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]diazenyl]but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.12085 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.12813 188.4
[M+Na]+ 396.11007 195.0
[M-H]- 372.11357 191.8
[M+NH4]+ 391.15467 198.1
[M+K]+ 412.08401 189.5
[M+H-H2O]+ 356.11811 179.1
[M+HCOO]- 418.11905 204.0
[M+CH3COO]- 432.13470 219.1
[M+Na-2H]- 394.09552 185.8
[M]+ 373.12030 191.5
[M]- 373.12140 191.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.